2-hydroxy-5-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
Formula:C19H16N2O5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-hydroxy-5-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is a drug-like molecule.
| MolName | 2-hydroxy-5-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid |
| MolecularFormula | C19H16N2O5S3 |
| Smiles | OC(c(cc(cc1)NC(CCCN(C(/C(/S2)=C\c3cccs3)=O)C2=S)=O)c1O)=O |
| InChI | InChI=1S/C19H16N2O5S3/c22-14-6-5-11(9-13(14)18(25)26)20-16(23)4-1-7-21-17(24)15(29-19(21)27)10-12-3-2-8-28-12/h2-3,5-6,8-10,22H,1,4,7H2,(H,20,23)(H,25,26) |
| InChIK | DALIZPZLGJRGJJ-UHFFFAOYSA-N |
| TotalMolweight | 448.543 |
| Molweight | 448.543 |
| MonoisotopicMass | 448.022133 |
| CLogP | 2.1043 |
| CLogS | -4.679 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 319.36 |
| Relative PSA | 0.45773 |
| PolarSurfaceArea | 192.57 |
| Druglikeness | 4.3911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-hydroxy-5-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid | 2 - 2-hydroxy-5-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
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