Chemical : (2E,5E)-3-benzyl-2-(4-methoxyphenylimino)-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)thiazolidin-4-one
Casrn : 562825-00-7 |
MolName : (2E,5E)-3-benzyl-2-(4-methoxyphenylimino)-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)thiazolidin-4-one |
MolecularFormula : C25H21N3O2S2 |
Smiles : CN(c(cccc1)c1S1)/C1=C(/C(N1Cc2ccccc2)=O)\S/C1=N\c(cc1)ccc1OC |
InChI : InChI=1S/C25H21N3O2S2/c1-27-20-10-6-7-11-21(20)31-24(27)22-23(29)28(16-17-8-4-3-5-9-17)25(32-22)26-18-12-14-19(30-2)15-13-18/h3-15H,16H2,1-2H3 |
InChIK : JWQNLJVIMPSABU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 13efc4e3e5ea3711 |
TotalMolweight : 459.593 |
Molweight : 459.593 |
MonoisotopicMass : 459.107517 |
CLogP : 4.0425 |
CLogS : -6.25 |
H Acceptors : 5 |
TotalSurfaceArea : 333.28 |
Relative PSA : 0.22993 |
PolarSurfaceArea : 95.74 |
Druglikeness : 5.2317 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : polar activated DB |
Shape Index : 0.46875 |
Molecula Flexibility : 0.29058 |
Molecular Complexity : 0.89423 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
2 Click to Load Molecule - (2E,5E)-3-benzyl-2-(4-methoxyphenylimino)-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)thiazolidin-4-one
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