2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
Formula:C26H17N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is not a drug-like molecule.
| MolName | 2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-1,3-benzothiazole-6-carboxylic acid |
| MolecularFormula | C26H17N3O3S |
| Smiles | OC(c(cc1)cc2c1nc(N(C1=O)C(c3ccccc3)=N/C1=C\C=C\c1ccccc1)s2)=O |
| InChI | InChI=1S/C26H17N3O3S/c30-24-21(13-7-10-17-8-3-1-4-9-17)27-23(18-11-5-2-6-12-18)29(24)26-28-20-15-14-19(25(31)32)16-22(20)33-26/h1-16H,(H,31,32) |
| InChIK | AZXDZAYFTYXEFZ-UHFFFAOYSA-N |
| TotalMolweight | 451.505 |
| Molweight | 451.505 |
| MonoisotopicMass | 451.099062 |
| CLogP | 5.0815 |
| CLogS | -6.558 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 334.91 |
| Relative PSA | 0.2555 |
| PolarSurfaceArea | 111.1 |
| Druglikeness | 3.467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-1,3-benzothiazole-6-carboxylic acid | 2 - 2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
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