3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
Formula:C21H12N2O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H12N2O3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1ccc(-c2cc(C(O)=O)ccc2)o1 |
| InChI | InChI=1S/C21H12N2O3S/c22-12-15(20-23-17-6-1-2-7-19(17)27-20)11-16-8-9-18(26-16)13-4-3-5-14(10-13)21(24)25/h1-11H,(H,24,25) |
| InChIK | BONVKWLVTVNASZ-UHFFFAOYSA-N |
| TotalMolweight | 372.403 |
| Molweight | 372.403 |
| MonoisotopicMass | 372.056863 |
| CLogP | 3.7638 |
| CLogS | -5.366 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 282.29 |
| Relative PSA | 0.3016 |
| PolarSurfaceArea | 115.36 |
| Druglikeness | -1.8522 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
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