(5E)-3-(4-nitrophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C14H9N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(4-nitrophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(4-nitrophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C14H9N3O3S2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/S1)=C\c2ccc[nH]2)=O)C1=S)=O |
| InChI | InChI=1S/C14H9N3O3S2/c18-13-12(8-9-2-1-7-15-9)22-14(21)16(13)10-3-5-11(6-4-10)17(19)20/h1-8,15H |
| InChIK | RTEUWUIRMRFAIO-UHFFFAOYSA-N |
| TotalMolweight | 331.375 |
| Molweight | 331.375 |
| MonoisotopicMass | 331.008532 |
| CLogP | 0.7472 |
| CLogS | -4.491 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 235.72 |
| Relative PSA | 0.45176 |
| PolarSurfaceArea | 139.31 |
| Druglikeness | -1.8142 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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