(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
Formula:C17H11N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide |
| MolecularFormula | C17H11N3O3S |
| Smiles | N#C/C(/C(Nc1nc(cccc2)c2s1)=O)=C\c(cc1)cc(O)c1O |
| InChI | InChI=1S/C17H11N3O3S/c18-9-11(7-10-5-6-13(21)14(22)8-10)16(23)20-17-19-12-3-1-2-4-15(12)24-17/h1-8,21-22H,(H,19,20,23) |
| InChIK | PJWSGTLPGNRRQK-UHFFFAOYSA-N |
| TotalMolweight | 337.358 |
| Molweight | 337.358 |
| MonoisotopicMass | 337.052112 |
| CLogP | 3.0993 |
| CLogS | -4.145 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 250.65 |
| Relative PSA | 0.38137 |
| PolarSurfaceArea | 134.48 |
| Druglikeness | -1.2517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide | 2 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
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