4-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Formula:C27H21N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid |
| MolecularFormula | C27H21N3O3S |
| Smiles | OC(c1ccc(/C=C(/C(N2CCc3c[nH]c4c3cccc4)=O)\S/C2=N\c2ccccc2)cc1)=O |
| InChI | InChI=1S/C27H21N3O3S/c31-25-24(16-18-10-12-19(13-11-18)26(32)33)34-27(29-21-6-2-1-3-7-21)30(25)15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,32,33) |
| InChIK | GZYUGJCRUVPNRJ-UHFFFAOYSA-N |
| TotalMolweight | 467.548 |
| Molweight | 467.548 |
| MonoisotopicMass | 467.130362 |
| CLogP | 4.5555 |
| CLogS | -5.978 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 348.29 |
| Relative PSA | 0.24612 |
| PolarSurfaceArea | 111.06 |
| Druglikeness | 5.0897 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid | 2 - 4-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
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