[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C24H18NO4ClS3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C24H18NO4ClS3 |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1ccc(/C=C(/C(N2CC3OCCC3)=O)\SC2=S)cc1 |
| InChI | InChI=1S/C24H18ClNO4S3/c25-20-17-5-1-2-6-18(17)32-21(20)23(28)30-15-9-7-14(8-10-15)12-19-22(27)26(24(31)33-19)13-16-4-3-11-29-16/h1-2,5-10,12,16H,3-4,11,13H2/t16-/m1/s1 |
| InChIK | RCIFSGBLDMSEQU-MRXNPFEDSA-N |
| TotalMolweight | 516.061 |
| Molweight | 516.061 |
| MonoisotopicMass | 515.008646 |
| CLogP | 4.6546 |
| CLogS | -7.378 |
| H Acceptors | 5 |
| TotalSurfaceArea | 360.23 |
| Relative PSA | 0.32057 |
| PolarSurfaceArea | 141.47 |
| Druglikeness | 2.8483 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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