3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C23H19N5O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-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-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C23H19N5O5S |
| Smiles | N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H19N5O5S/c24-20-16(11-15-6-7-17(33-15)13-4-3-5-14(10-13)22(31)32)21(30)25-23-28(20)26-18(34-23)12-19(29)27-8-1-2-9-27/h3-7,10-11,24H,1-2,8-9,12H2,(H,31,32) |
| InChIK | KMCQOZZNIRKRAQ-UHFFFAOYSA-N |
| TotalMolweight | 477.5 |
| Molweight | 477.5 |
| MonoisotopicMass | 477.11069 |
| CLogP | 1.7559 |
| CLogS | -3.37 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 339.66 |
| Relative PSA | 0.38138 |
| PolarSurfaceArea | 164.93 |
| Druglikeness | 7.9399 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| 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-pyrrolidin-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-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off