4-[5-[(Z)-(2-benzyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
Formula:C24H16N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-(2-benzyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-(2-benzyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C24H16N4O4S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)ccc3C(O)=O)o2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C24H16N4O4S/c25-21-18(13-17-10-11-19(32-17)15-6-8-16(9-7-15)23(30)31)22(29)26-24-28(21)27-20(33-24)12-14-4-2-1-3-5-14/h1-11,13,25H,12H2,(H,30,31) |
| InChIK | XSQFSOZYVKTUAK-UHFFFAOYSA-N |
| TotalMolweight | 456.481 |
| Molweight | 456.481 |
| MonoisotopicMass | 456.089226 |
| CLogP | 3.0085 |
| CLogS | -4.444 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 329.83 |
| Relative PSA | 0.34245 |
| PolarSurfaceArea | 144.62 |
| Druglikeness | 5.9643 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[5-[(Z)-(2-benzyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-(2-benzyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
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