(2Z)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
Formula:C20H12N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is a drug-like molecule.
| MolName | (2Z)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile |
| MolecularFormula | C20H12N3O4ClS |
| Smiles | N#C/C=C(/N(CC(c(cc1)ccc1Cl)=O)C1=O)\S/C1=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C20H12ClN3O4S/c21-15-6-4-14(5-7-15)17(25)12-23-19(8-9-22)29-18(20(23)26)11-13-2-1-3-16(10-13)24(27)28/h1-8,10-11H,12H2 |
| InChIK | IWYAKIJPSRKIIK-UHFFFAOYSA-N |
| TotalMolweight | 425.851 |
| Molweight | 425.851 |
| MonoisotopicMass | 425.023704 |
| CLogP | 2.8711 |
| CLogS | -6.182 |
| H Acceptors | 7 |
| TotalSurfaceArea | 306.79 |
| Relative PSA | 0.29695 |
| PolarSurfaceArea | 132.29 |
| Druglikeness | -4.0711 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile | 2 - (2Z)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
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