(6Z)-2-benzylsulfanyl-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C19H13N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzylsulfanyl-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzylsulfanyl-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C19H13N5O3S2 |
| Smiles | N=C(/C1=C/c(cc2)ccc2[N+]([O-])=O)N2N=C(SCc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C19H13N5O3S2/c20-16-15(10-12-6-8-14(9-7-12)24(26)27)17(25)21-18-23(16)22-19(29-18)28-11-13-4-2-1-3-5-13/h1-10,20H,11H2 |
| InChIK | CPMDPRISLFJYHC-UHFFFAOYSA-N |
| TotalMolweight | 423.476 |
| Molweight | 423.476 |
| MonoisotopicMass | 423.04598 |
| CLogP | 3.1467 |
| CLogS | -5.24 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 297.44 |
| Relative PSA | 0.40549 |
| PolarSurfaceArea | 165.3 |
| Druglikeness | -0.56785 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6Z)-2-benzylsulfanyl-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzylsulfanyl-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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