(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C16H11N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C16H11N3O4S2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(N1Cc2cnccc2)=O)\SC1=S)cc1)c1O)=O |
| InChI | InChI=1S/C16H11N3O4S2/c20-13-4-3-10(6-12(13)19(22)23)7-14-15(21)18(16(24)25-14)9-11-2-1-5-17-8-11/h1-8,20H,9H2 |
| InChIK | GNDRCPVAALJCQC-UHFFFAOYSA-N |
| TotalMolweight | 373.412 |
| Molweight | 373.412 |
| MonoisotopicMass | 373.019097 |
| CLogP | 0.547 |
| CLogS | -3.83 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 265.02 |
| Relative PSA | 0.43985 |
| PolarSurfaceArea | 156.64 |
| Druglikeness | -1.0825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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