3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C24H21N5O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C24H21N5O5S |
| Smiles | N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C24H21N5O5S/c25-21-17(12-16-7-8-18(34-16)14-5-4-6-15(11-14)23(32)33)22(31)26-24-29(21)27-19(35-24)13-20(30)28-9-2-1-3-10-28/h4-8,11-12,25H,1-3,9-10,13H2,(H,32,33) |
| InChIK | LLRGWUDKHJMHDY-UHFFFAOYSA-N |
| TotalMolweight | 491.527 |
| Molweight | 491.527 |
| MonoisotopicMass | 491.12634 |
| CLogP | 2.0979 |
| CLogS | -3.64 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 353.42 |
| Relative PSA | 0.36653 |
| PolarSurfaceArea | 164.93 |
| Druglikeness | 5.9533 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
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