4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Formula:C17H10NO3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid |
| MolecularFormula | C17H10NO3BrS2 |
| Smiles | OC(c1ccc(/C=C(\C(N2c3cccc(Br)c3)=O)/SC2=S)cc1)=O |
| InChI | InChI=1S/C17H10BrNO3S2/c18-12-2-1-3-13(9-12)19-15(20)14(24-17(19)23)8-10-4-6-11(7-5-10)16(21)22/h1-9H,(H,21,22) |
| InChIK | JKPDJPWIEDDMBN-UHFFFAOYSA-N |
| TotalMolweight | 420.306 |
| Molweight | 420.306 |
| MonoisotopicMass | 418.928545 |
| CLogP | 3.1026 |
| CLogS | -5.83 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 265.21 |
| Relative PSA | 0.33264 |
| PolarSurfaceArea | 115 |
| Druglikeness | 0.92557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| 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 - 4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid | 2 - 4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
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