4-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C22H17N2O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C22H17N2O4ClS2 |
| Smiles | OC(CCCN(C(/C(/S1)=C(\c(cccc2)c2N2Cc(cccc3)c3Cl)/C2=O)=O)C1=S)=O |
| InChI | InChI=1S/C22H17ClN2O4S2/c23-15-8-3-1-6-13(15)12-25-16-9-4-2-7-14(16)18(20(25)28)19-21(29)24(22(30)31-19)11-5-10-17(26)27/h1-4,6-9H,5,10-12H2,(H,26,27) |
| InChIK | CCQNJRDDTYEXTJ-UHFFFAOYSA-N |
| TotalMolweight | 472.972 |
| Molweight | 472.972 |
| MonoisotopicMass | 472.031825 |
| CLogP | 2.2174 |
| CLogS | -5.105 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 329.8 |
| Relative PSA | 0.3178 |
| PolarSurfaceArea | 135.31 |
| Druglikeness | 3.7416 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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