[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 3-nitrobenzoate
Formula:C23H13N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C23H13N3O5S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=C3/Sc4nc(cccc5)c5n4C3=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C23H13N3O5S/c27-21-20(32-23-24-18-6-1-2-7-19(18)25(21)23)12-14-8-10-17(11-9-14)31-22(28)15-4-3-5-16(13-15)26(29)30/h1-13H |
| InChIK | PBDVASZXVRCYPU-UHFFFAOYSA-N |
| TotalMolweight | 443.438 |
| Molweight | 443.438 |
| MonoisotopicMass | 443.057592 |
| CLogP | 4.0151 |
| CLogS | -6.065 |
| H Acceptors | 8 |
| TotalSurfaceArea | 313.21 |
| Relative PSA | 0.32512 |
| PolarSurfaceArea | 132.31 |
| Druglikeness | -1.7705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 3-nitrobenzoate
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