(E)-3-(4-chlorophenyl)-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
Formula:C19H13N4O3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C19H13N4O3ClS2 |
| Smiles | [O-][N+](c1cccc(-c2csc(NC(NC(/C=C/c(cc3)ccc3Cl)=O)=S)n2)c1)=O |
| InChI | InChI=1S/C19H13ClN4O3S2/c20-14-7-4-12(5-8-14)6-9-17(25)22-18(28)23-19-21-16(11-29-19)13-2-1-3-15(10-13)24(26)27/h1-11H,(H2,21,22,23,25,28) |
| InChIK | CNEIWLOTRYFMNA-UHFFFAOYSA-N |
| TotalMolweight | 444.922 |
| Molweight | 444.922 |
| MonoisotopicMass | 444.011758 |
| CLogP | 4.3786 |
| CLogS | -6.75 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 326.45 |
| Relative PSA | 0.38508 |
| PolarSurfaceArea | 160.17 |
| Druglikeness | -3.7381 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine; thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
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