2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C23H17NO3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C23H17NO3S2 |
| Smiles | OC(C(Cc1ccccc1)N(C(/C(/S1)=C\c2cccc3ccccc23)=O)C1=S)=O |
| InChI | InChI=1S/C23H17NO3S2/c25-21-20(14-17-11-6-10-16-9-4-5-12-18(16)17)29-23(28)24(21)19(22(26)27)13-15-7-2-1-3-8-15/h1-12,14,19H,13H2,(H,26,27)/t19-/m0/s1 |
| InChIK | GYQIRCYVGHOEPR-IBGZPJMESA-N |
| TotalMolweight | 419.524 |
| Molweight | 419.524 |
| MonoisotopicMass | 419.064984 |
| CLogP | 3.5227 |
| CLogS | -6.032 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 307.44 |
| Relative PSA | 0.28695 |
| PolarSurfaceArea | 115 |
| Druglikeness | 1.4239 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
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