(6Z)-2-benzyl-5-imino-6-[(3-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C19H13N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[(3-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[(3-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C19H13N5O3S |
| Smiles | N=C(/C1=C/c2cc([N+]([O-])=O)ccc2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C19H13N5O3S/c20-17-15(10-13-7-4-8-14(9-13)24(26)27)18(25)21-19-23(17)22-16(28-19)11-12-5-2-1-3-6-12/h1-10,20H,11H2 |
| InChIK | FOZXTHJWLMECRJ-UHFFFAOYSA-N |
| TotalMolweight | 391.41 |
| Molweight | 391.41 |
| MonoisotopicMass | 391.07391 |
| CLogP | 1.6629 |
| CLogS | -3.431 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 279.95 |
| Relative PSA | 0.36835 |
| PolarSurfaceArea | 140 |
| Druglikeness | 0.17271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[(3-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[(3-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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