2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]acetamide
Formula:C20H15N4OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H15N4OClS2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C\c1cccn1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C20H15ClN4OS2/c21-14-7-9-15(10-8-14)25-11-3-4-16(25)12-22-24-19(26)13-27-20-23-17-5-1-2-6-18(17)28-20/h1-12H,13H2,(H,24,26) |
| InChIK | WDVCHGFVEWKHMR-UHFFFAOYSA-N |
| TotalMolweight | 426.951 |
| Molweight | 426.951 |
| MonoisotopicMass | 426.037578 |
| CLogP | 4.7612 |
| CLogS | -8.172 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 311.92 |
| Relative PSA | 0.29399 |
| PolarSurfaceArea | 112.82 |
| Druglikeness | 5.8487 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]acetamide
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