(6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C21H13N5O4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C21H13N5O4S2 |
| Smiles | N=C(/C1=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(Cc3cccs3)SC2=NC1=O |
| InChI | InChI=1S/C21H13N5O4S2/c22-19-16(10-14-6-7-17(30-14)12-3-1-4-13(9-12)26(28)29)20(27)23-21-25(19)24-18(32-21)11-15-5-2-8-31-15/h1-10,22H,11H2 |
| InChIK | YTVKFHBEVDLHAC-UHFFFAOYSA-N |
| TotalMolweight | 463.497 |
| Molweight | 463.497 |
| MonoisotopicMass | 463.040895 |
| CLogP | 2.4684 |
| CLogS | -4.901 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 325.34 |
| Relative PSA | 0.42291 |
| PolarSurfaceArea | 181.38 |
| Druglikeness | 1.4113 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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