(6Z)-2-benzyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H15N5O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H15N5O4S |
| Smiles | N=C(/C1=C/c2ccc(-c(cccc3)c3[N+]([O-])=O)o2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H15N5O4S/c24-21-17(13-15-10-11-19(32-15)16-8-4-5-9-18(16)28(30)31)22(29)25-23-27(21)26-20(33-23)12-14-6-2-1-3-7-14/h1-11,13,24H,12H2 |
| InChIK | QFJGEHSOHFRVNR-UHFFFAOYSA-N |
| TotalMolweight | 457.469 |
| Molweight | 457.469 |
| MonoisotopicMass | 457.084475 |
| CLogP | 2.6018 |
| CLogS | -4.891 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 329.4 |
| Relative PSA | 0.35589 |
| PolarSurfaceArea | 153.14 |
| Druglikeness | 1.0066 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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