2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C21H15N2O3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C21H15N2O3ClS2 |
| Smiles | OC(CN(C(/C(/S1)=C/c2cn(Cc(cc3)ccc3Cl)c3c2cccc3)=O)C1=S)=O |
| InChI | InChI=1S/C21H15ClN2O3S2/c22-15-7-5-13(6-8-15)10-23-11-14(16-3-1-2-4-17(16)23)9-18-20(27)24(12-19(25)26)21(28)29-18/h1-9,11H,10,12H2,(H,25,26) |
| InChIK | OTLHZTLPNSOWNC-UHFFFAOYSA-N |
| TotalMolweight | 442.946 |
| Molweight | 442.946 |
| MonoisotopicMass | 442.02126 |
| CLogP | 2.6628 |
| CLogS | -4.627 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 313.32 |
| Relative PSA | 0.30349 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | -1.4989 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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