(6Z)-6-[(4-chlorophenyl)methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C16H9N4OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(4-chlorophenyl)methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[(4-chlorophenyl)methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C16H9N4OClS2 |
| Smiles | N=C(/C1=C/c(cc2)ccc2Cl)N2N=C(c3cccs3)SC2=NC1=O |
| InChI | InChI=1S/C16H9ClN4OS2/c17-10-5-3-9(4-6-10)8-11-13(18)21-16(19-14(11)22)24-15(20-21)12-2-1-7-23-12/h1-8,18H |
| InChIK | SMXDJDKVWIODEA-UHFFFAOYSA-N |
| TotalMolweight | 372.859 |
| Molweight | 372.859 |
| MonoisotopicMass | 371.990628 |
| CLogP | 3.4162 |
| CLogS | -5.009 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 253.88 |
| Relative PSA | 0.36655 |
| PolarSurfaceArea | 122.42 |
| Druglikeness | 5.6273 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-6-[(4-chlorophenyl)methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(4-chlorophenyl)methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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