3-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Formula:C17H10N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid |
| MolecularFormula | C17H10N2O5S2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/S1)=C\c2cc(C(O)=O)ccc2)=O)C1=S)=O |
| InChI | InChI=1S/C17H10N2O5S2/c20-15-14(9-10-2-1-3-11(8-10)16(21)22)26-17(25)18(15)12-4-6-13(7-5-12)19(23)24/h1-9H,(H,21,22) |
| InChIK | LESMTMGPHJCQFR-UHFFFAOYSA-N |
| TotalMolweight | 386.407 |
| Molweight | 386.407 |
| MonoisotopicMass | 386.003113 |
| CLogP | 1.4558 |
| CLogS | -5.456 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.25 |
| Relative PSA | 0.439 |
| PolarSurfaceArea | 160.82 |
| Druglikeness | -2.3018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid | 2 - 3-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
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