(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H15N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H15N3O3S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1cc(OCc(cc2)ccc2[N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C23H15N3O3S2/c24-14-20(30-23-25-21-6-1-2-7-22(21)31-23)13-17-4-3-5-19(12-17)29-15-16-8-10-18(11-9-16)26(27)28/h1-13H,15H2 |
| InChIK | VEFQVMLDUOWRAJ-UHFFFAOYSA-N |
| TotalMolweight | 445.522 |
| Molweight | 445.522 |
| MonoisotopicMass | 445.055482 |
| CLogP | 4.8131 |
| CLogS | -7.311 |
| H Acceptors | 6 |
| TotalSurfaceArea | 333.42 |
| Relative PSA | 0.30832 |
| PolarSurfaceArea | 145.27 |
| Druglikeness | -8.7752 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
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