2-[benzyl-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]amino]acetic acid
Formula:C23H18N2O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
2-[benzyl-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]amino]acetic acid is a drug-like molecule.
| MolName | 2-[benzyl-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]amino]acetic acid |
| MolecularFormula | C23H18N2O3S |
| Smiles | OC(CN(Cc1ccccc1)C(S/C1=C/c2cccc3ccccc23)=NC1=O)=O |
| InChI | InChI=1S/C23H18N2O3S/c26-21(27)15-25(14-16-7-2-1-3-8-16)23-24-22(28)20(29-23)13-18-11-6-10-17-9-4-5-12-19(17)18/h1-13H,14-15H2,(H,26,27) |
| InChIK | VUINERZVJVKNBC-UHFFFAOYSA-N |
| TotalMolweight | 402.473 |
| Molweight | 402.473 |
| MonoisotopicMass | 402.103813 |
| CLogP | 3.2995 |
| CLogS | -5.547 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298.96 |
| Relative PSA | 0.23993 |
| PolarSurfaceArea | 95.27 |
| Druglikeness | -1.5006 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[benzyl-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]amino]acetic acid | 2 - 2-[benzyl-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]amino]acetic acid
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