2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C19H14NO3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C19H14NO3BrS2 |
| Smiles | OC(C(Cc1ccccc1)N(C(/C(/S1)=C\c(cc2)ccc2Br)=O)C1=S)=O |
| InChI | InChI=1S/C19H14BrNO3S2/c20-14-8-6-13(7-9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)/t15-/m0/s1 |
| InChIK | NWNRPXAZPNUBGV-HNNXBMFYSA-N |
| TotalMolweight | 448.36 |
| Molweight | 448.36 |
| MonoisotopicMass | 446.959845 |
| CLogP | 3.0535 |
| CLogS | -5.26 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 291.47 |
| Relative PSA | 0.30267 |
| PolarSurfaceArea | 115 |
| Druglikeness | -0.36606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
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