(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
Formula:C16H9N2OBrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N2OBrS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)cc(Br)c1O |
| InChI | InChI=1S/C16H9BrN2OS2/c17-12-8-10(5-6-14(12)20)7-11(9-18)21-16-19-13-3-1-2-4-15(13)22-16/h1-8,20H |
| InChIK | ZTNXVWQFBIQTFO-UHFFFAOYSA-N |
| TotalMolweight | 389.296 |
| Molweight | 389.296 |
| MonoisotopicMass | 387.933964 |
| CLogP | 4.7661 |
| CLogS | -6.048 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 251.21 |
| Relative PSA | 0.30047 |
| PolarSurfaceArea | 110.45 |
| Druglikeness | -5.2422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
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