2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
Formula:C16H13N3O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid |
| MolecularFormula | C16H13N3O3S |
| Smiles | OC(Cc1c(-c2ccccc2)nc(N/N=C\c2ccco2)s1)=O |
| InChI | InChI=1S/C16H13N3O3S/c20-14(21)9-13-15(11-5-2-1-3-6-11)18-16(23-13)19-17-10-12-7-4-8-22-12/h1-8,10H,9H2,(H,18,19)(H,20,21) |
| InChIK | DDKMYJKBCWLTKF-UHFFFAOYSA-N |
| TotalMolweight | 327.363 |
| Molweight | 327.363 |
| MonoisotopicMass | 327.067762 |
| CLogP | 4.8001 |
| CLogS | -4.43 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 251.25 |
| Relative PSA | 0.37632 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | 3.756 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid | 2 - 2-[2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
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