Chemical : 3-Ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-6-methoxy-1,3-benzothiazol-3-ium iodide
Casrn : 14795-76-7 |
MolName : 3-Ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-6-methoxy-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C25H27N2O2S2 |
Smiles : CCN1c(ccc(OC)c2)c2SC1=CC=CC=Cc1[n+](CC)c(ccc(OC)c2)c2s1.[I-] |
InChI : InChI=1S/C25H27N2O2S2.HI/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1 |
InChIK : WWUGXTIYSMORKR-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1cac450fa58bbaf2 |
TotalMolweight : 578.533 |
Molweight : 451.633 |
MonoisotopicMass : 451.151393 |
CLogP : 1.2973 |
CLogS : -5.548 |
H Acceptors : 4 |
TotalSurfaceArea : 349.42 |
Relative PSA : 0.18362 |
PolarSurfaceArea : 79.12 |
Druglikeness : 2.5463 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.6129 |
Molecula Flexibility : 0.23809 |
Molecular Complexity : 0.89007 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 10 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
2 Click to Load Molecule - 3-Ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-6-methoxy-1,3-benzothiazol-3-ium iodide
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