2-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
Formula:C21H12N2O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H12N2O3S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1ccc(-c(cccc2)c2C(O)=O)o1 |
| InChI | InChI=1S/C21H12N2O3S2/c22-12-14(27-21-23-17-7-3-4-8-19(17)28-21)11-13-9-10-18(26-13)15-5-1-2-6-16(15)20(24)25/h1-11H,(H,24,25) |
| InChIK | CETCBWMTNFAJED-UHFFFAOYSA-N |
| TotalMolweight | 404.469 |
| Molweight | 404.469 |
| MonoisotopicMass | 404.028933 |
| CLogP | 4.8106 |
| CLogS | -6.983 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 299.78 |
| Relative PSA | 0.34235 |
| PolarSurfaceArea | 140.66 |
| Druglikeness | -2.1956 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid | 2 - 2-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
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