(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C20H13N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C20H13N4O3ClS |
| Smiles | N=C(/C1=C/c(cc2)cc3c2OCO3)N2N=C(Cc(cc3)ccc3Cl)SC2=NC1=O |
| InChI | InChI=1S/C20H13ClN4O3S/c21-13-4-1-11(2-5-13)9-17-24-25-18(22)14(19(26)23-20(25)29-17)7-12-3-6-15-16(8-12)28-10-27-15/h1-8,22H,9-10H2 |
| InChIK | GLOYMBPUKMSCSI-UHFFFAOYSA-N |
| TotalMolweight | 424.867 |
| Molweight | 424.867 |
| MonoisotopicMass | 424.039688 |
| CLogP | 2.7195 |
| CLogS | -4.418 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 291.96 |
| Relative PSA | 0.31751 |
| PolarSurfaceArea | 112.64 |
| Druglikeness | 5.2057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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