2-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
Formula:C23H22N2O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid is a drug-like molecule.
| MolName | 2-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid |
| MolecularFormula | C23H22N2O4S2 |
| Smiles | OC(c(cccc1)c1NC(CCCCCN(C(/C(/S1)=C/c2ccccc2)=O)C1=S)=O)=O |
| InChI | InChI=1S/C23H22N2O4S2/c26-20(24-18-12-7-6-11-17(18)22(28)29)13-5-2-8-14-25-21(27)19(31-23(25)30)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2,(H,24,26)(H,28,29) |
| InChIK | OEADTOPDPMWFTP-UHFFFAOYSA-N |
| TotalMolweight | 454.57 |
| Molweight | 454.57 |
| MonoisotopicMass | 454.102098 |
| CLogP | 3.4922 |
| CLogS | -5.505 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 344.59 |
| Relative PSA | 0.32711 |
| PolarSurfaceArea | 144.1 |
| Druglikeness | -3.4328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid | 2 - 2-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
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