2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]acetamide
Formula:C20H13N5O2ClFS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]acetamide |
| MolecularFormula | C20H13N5O2ClFS2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C\c(cc1)ccc1Oc(nc(nc1)Cl)c1F |
| InChI | InChI=1S/C20H13ClFN5O2S2/c21-19-23-10-14(22)18(26-19)29-13-7-5-12(6-8-13)9-24-27-17(28)11-30-20-25-15-3-1-2-4-16(15)31-20/h1-10H,11H2,(H,27,28) |
| InChIK | OEFKPQCORHJQMT-UHFFFAOYSA-N |
| TotalMolweight | 473.939 |
| Molweight | 473.939 |
| MonoisotopicMass | 473.01832 |
| CLogP | 5.049 |
| CLogS | -7.736 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 336.59 |
| Relative PSA | 0.34692 |
| PolarSurfaceArea | 142.9 |
| Druglikeness | 3.3799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]acetamide
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