(6Z)-2-benzyl-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H19N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H19N5O4S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc(cc2)ccc2[N+]([O-])=O)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C26H19N5O4S/c27-24-22(25(32)28-26-30(24)29-23(36-26)15-17-4-2-1-3-5-17)14-18-8-12-21(13-9-18)35-16-19-6-10-20(11-7-19)31(33)34/h1-14,27H,15-16H2 |
| InChIK | VTWDUIMYHVLVLS-UHFFFAOYSA-N |
| TotalMolweight | 497.534 |
| Molweight | 497.534 |
| MonoisotopicMass | 497.115775 |
| CLogP | 3.011 |
| CLogS | -4.772 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 363.47 |
| Relative PSA | 0.31122 |
| PolarSurfaceArea | 149.23 |
| Druglikeness | -0.012941 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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