Chemical : 3-Ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2(3H)-ylidene)methyl]-5-[2-(3-ethyl-6,7,8,9-tetrahydronaphtho[2,1-d][1,3]thiazol-2(3H)-ylidene)-1-(thiophen-2-yl)ethylidene]-4-oxo-4,5-dihydro-1,3-thiazol-
Casrn : 84254-90-0 |
MolName : 3-Ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2(3H)-ylidene)methyl]-5-[2-(3-ethyl-6,7,8,9-tetrahydronaphtho[2,1-d][1,3]thiazol-2(3H)-ylidene)-1-(thiophen-2-yl)ethylidene]-4-oxo-4,5-dihydro-1,3-thiazol- |
MolecularFormula : I.C42H40N3OS4 |
Smiles : CCN1c(ccc2c3CCCC2)c3SC1=CC(c1cccs1)=C1SC(C=C2SC(c3ccccc3)=C(c3ccccc3)N2CC)=[N+](CC)C1=O.[I-] |
InChI : InChI=1S/C42H40N3OS4.HI/c1-4-43-33-24-23-28-16-13-14-21-31(28)40(33)49-35(43)26-32(34-22-15-25-47-34)41-42(46)45(6-3)37(50-41)27-36-44(5-2)38(29-17-9-7-10-18-29)39(48-36)30-19-11-8-12-20-30;/h7-12,15,17-20,22-27H,4-6,13-14,16,21H2,1-3H3;1H/q+1;/p-1 |
InChIK : TULZTHZHXHDLAG-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6facfb6457aa87c7 |
TotalMolweight : 857.964 |
Molweight : 731.064 |
MonoisotopicMass : 730.205417 |
CLogP : 9.3485 |
CLogS : -8.012 |
H Acceptors : 4 |
TotalSurfaceArea : 526.67 |
Relative PSA : 0.16665 |
PolarSurfaceArea : 130.7 |
Druglikeness : -1.3033 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; tert. immoni |
Shape Index : 0.4 |
Molecula Flexibility : 0.25568 |
Molecular Complexity : 1.018 |
Fragments : 2 |
Non HAtoms : 50 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 8 |
Rings Closures : 8 |
Small Rings : 8 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
2 Click to Load Molecule - 3-Ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2(3H)-ylidene)methyl]-5-[2-(3-ethyl-6,7,8,9-tetrahydronaphtho[2,1-d][1,3]thiazol-2(3H)-ylidene)-1-(thiophen-2-yl)ethylidene]-4-oxo-4,5-dihydro-1,3-thiazol-
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