(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C24H14N4O4Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C24H14N4O4Cl2S |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)cc(Cl)c2Cl)s1)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C24H14Cl2N4O4S/c25-20-7-1-14(10-21(20)26)9-19-13-28-24(35-19)29-23(31)16(12-27)11-18-6-8-22(34-18)15-2-4-17(5-3-15)30(32)33/h1-8,10-11,13H,9H2,(H,28,29,31) |
| InChIK | JCKKNPSMQMFFFP-UHFFFAOYSA-N |
| TotalMolweight | 525.371 |
| Molweight | 525.371 |
| MonoisotopicMass | 524.01128 |
| CLogP | 5.741 |
| CLogS | -8.716 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 380.83 |
| Relative PSA | 0.29914 |
| PolarSurfaceArea | 152.98 |
| Druglikeness | -4.4494 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
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