4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
Formula:C13H11N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is a drug-like molecule.
| MolName | 4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate |
| MolecularFormula | C13H11N2O3S2 |
| Smiles | [O-]C(CCCN(C(/C(/S1)=C/c2ncccc2)=O)C1=S)=O |
| InChI | InChI=1S/C13H12N2O3S2/c16-11(17)5-3-7-15-12(18)10(20-13(15)19)8-9-4-1-2-6-14-9/h1-2,4,6,8H,3,5,7H2,(H,16,17)/p-1 |
| InChIK | ZQCNGSIDJSWKHF-UHFFFAOYSA-M |
| TotalMolweight | 307.373 |
| Molweight | 307.373 |
| MonoisotopicMass | 307.021108 |
| CLogP | -1.587 |
| CLogS | -2.682 |
| H Acceptors | 5 |
| TotalSurfaceArea | 228.04 |
| Relative PSA | 0.44014 |
| PolarSurfaceArea | 130.72 |
| Druglikeness | 3.3666 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate | 2 - 4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
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