(5E)-3-(4-chlorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C18H13N2O4ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(4-chlorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(4-chlorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C18H13N2O4ClS3 |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1c(cc2)ccc2Cl)=O)/SC1=S)cc1)c1SCCO)=O |
| InChI | InChI=1S/C18H13ClN2O4S3/c19-12-2-4-13(5-3-12)20-17(23)16(28-18(20)26)10-11-1-6-15(27-8-7-22)14(9-11)21(24)25/h1-6,9-10,22H,7-8H2 |
| InChIK | JJDKMYZMNRTWAJ-UHFFFAOYSA-N |
| TotalMolweight | 452.962 |
| Molweight | 452.962 |
| MonoisotopicMass | 451.972595 |
| CLogP | 2.6242 |
| CLogS | -6.752 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 312.93 |
| Relative PSA | 0.39335 |
| PolarSurfaceArea | 169.05 |
| Druglikeness | -2.1389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-(4-chlorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-(4-chlorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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