(E)-3-(3-nitrophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C25H13N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H13N3O4S |
| Smiles | N#C/C(/c1nc(C2=Cc(c3ccccc3cc3)c3OC2=O)cs1)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C25H13N3O4S/c26-13-17(10-15-4-3-6-18(11-15)28(30)31)24-27-22(14-33-24)21-12-20-19-7-2-1-5-16(19)8-9-23(20)32-25(21)29/h1-12,14H |
| InChIK | WDQRJAGWNRJSTK-UHFFFAOYSA-N |
| TotalMolweight | 451.461 |
| Molweight | 451.461 |
| MonoisotopicMass | 451.062677 |
| CLogP | 3.5825 |
| CLogS | -6.46 |
| H Acceptors | 7 |
| TotalSurfaceArea | 331.13 |
| Relative PSA | 0.29701 |
| PolarSurfaceArea | 137.04 |
| Druglikeness | -6.2823 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(3-nitrophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3-nitrophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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