(E)-4-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoate
Formula:C17H11N2O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-4-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoate |
| MolecularFormula | C17H11N2O3S |
| Smiles | [O-]C(/C=C/C(Nc1nc(-c2cccc3ccccc23)cs1)=O)=O |
| InChI | InChI=1S/C17H12N2O3S/c20-15(8-9-16(21)22)19-17-18-14(10-23-17)13-7-3-5-11-4-1-2-6-12(11)13/h1-10H,(H,21,22)(H,18,19,20)/p-1 |
| InChIK | IULRPCNAFPDZRM-UHFFFAOYSA-M |
| TotalMolweight | 323.351 |
| Molweight | 323.351 |
| MonoisotopicMass | 323.049038 |
| CLogP | 1.2375 |
| CLogS | -4.862 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 243.31 |
| Relative PSA | 0.34175 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 1.5892 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoate | 2 - (E)-4-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoate
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