(Z)-3-(1,3-benzothiazol-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-nitrophenyl)but-3-enamide
Formula:C22H17N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(1,3-benzothiazol-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-nitrophenyl)but-3-enamide is a drug-like molecule.
| MolName | (Z)-3-(1,3-benzothiazol-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-nitrophenyl)but-3-enamide |
| MolecularFormula | C22H17N5O3S2 |
| Smiles | [O-][N+](c1ccc(/C=C(/CC(Nc2nnc(C3CC3)s2)=O)\c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C22H17N5O3S2/c28-19(24-22-26-25-21(32-22)14-7-8-14)12-15(11-13-5-9-16(10-6-13)27(29)30)20-23-17-3-1-2-4-18(17)31-20/h1-6,9-11,14H,7-8,12H2,(H,24,26,28) |
| InChIK | LNCJWRNFLFZEAN-UHFFFAOYSA-N |
| TotalMolweight | 463.541 |
| Molweight | 463.541 |
| MonoisotopicMass | 463.07728 |
| CLogP | 3.9669 |
| CLogS | -5.613 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 333.41 |
| Relative PSA | 0.38556 |
| PolarSurfaceArea | 170.07 |
| Druglikeness | -0.011402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-3-(1,3-benzothiazol-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-nitrophenyl)but-3-enamide | 2 - (Z)-3-(1,3-benzothiazol-2-yl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-nitrophenyl)but-3-enamide
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