2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]acetamide
Formula:C14H11N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]acetamide |
| MolecularFormula | C14H11N5O3S2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C/C(NC(N1)=O)=CC1=O |
| InChI | InChI=1S/C14H11N5O3S2/c20-11-5-8(16-13(22)18-11)6-15-19-12(21)7-23-14-17-9-3-1-2-4-10(9)24-14/h1-6H,7H2,(H,19,21)(H2,16,18,20,22) |
| InChIK | KXTGCWPFIYSIQD-UHFFFAOYSA-N |
| TotalMolweight | 361.405 |
| Molweight | 361.405 |
| MonoisotopicMass | 361.03033 |
| CLogP | 0.8123 |
| CLogS | -4.375 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 257.41 |
| Relative PSA | 0.51991 |
| PolarSurfaceArea | 166.09 |
| Druglikeness | 4.5883 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]acetamide
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