(2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
Formula:C13H9NO3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is a drug-like molecule.
| MolName | (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate |
| MolecularFormula | C13H9NO3BrS2 |
| Smiles | C[C@@H](C([O-])=O)N(C(/C(/S1)=C/c(cc2)ccc2Br)=O)C1=S |
| InChI | InChI=1S/C13H10BrNO3S2/c1-7(12(17)18)15-11(16)10(20-13(15)19)6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,17,18)/p-1/t7-/m0/s1 |
| InChIK | XLUYPDFTJMZMFG-ZETCQYMHSA-M |
| TotalMolweight | 371.254 |
| Molweight | 371.254 |
| MonoisotopicMass | 369.92072 |
| CLogP | -0.4644 |
| CLogS | -4.125 |
| H Acceptors | 4 |
| TotalSurfaceArea | 231.39 |
| Relative PSA | 0.38636 |
| PolarSurfaceArea | 117.83 |
| Druglikeness | 2.1065 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate | 2 - (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
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