(E)-3-(3,4-dichlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H10N2O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(3,4-dichlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3,4-dichlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H10N2O2Cl2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C21H10Cl2N2O2S/c22-16-6-5-12(8-17(16)23)7-14(10-24)20-25-18(11-28-20)15-9-13-3-1-2-4-19(13)27-21(15)26/h1-9,11H |
| InChIK | CVPKNQZWRAGVAP-UHFFFAOYSA-N |
| TotalMolweight | 425.294 |
| Molweight | 425.294 |
| MonoisotopicMass | 423.984002 |
| CLogP | 4.5217 |
| CLogS | -5.866 |
| H Acceptors | 4 |
| TotalSurfaceArea | 303.7 |
| Relative PSA | 0.22367 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -1.214 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-(3,4-dichlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3,4-dichlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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