N-[(Z)-(3-benzyl-4-chloro-2-oxo-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
Formula:C17H13N4O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(3-benzyl-4-chloro-2-oxo-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-benzyl-4-chloro-2-oxo-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C17H13N4O2ClS |
| Smiles | O=C(c1ccncc1)N/N=C\C(SC(N1Cc2ccccc2)=O)=C1Cl |
| InChI | InChI=1S/C17H13ClN4O2S/c18-15-14(10-20-21-16(23)13-6-8-19-9-7-13)25-17(24)22(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23) |
| InChIK | JFLHPIQJVIVHTF-UHFFFAOYSA-N |
| TotalMolweight | 372.835 |
| Molweight | 372.835 |
| MonoisotopicMass | 372.044773 |
| CLogP | 2.571 |
| CLogS | -4.533 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 269.89 |
| Relative PSA | 0.30034 |
| PolarSurfaceArea | 99.96 |
| Druglikeness | 7.4315 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(3-benzyl-4-chloro-2-oxo-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-(3-benzyl-4-chloro-2-oxo-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
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