2-chloro-5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
Formula:C22H16N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-chloro-5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H16N3O4ClS |
| Smiles | OC(c(cc(cc1)-c2ccc(/C=N\N(C=Nc3c4c(CCCC5)c5s3)C4=O)o2)c1Cl)=O |
| InChI | InChI=1S/C22H16ClN3O4S/c23-16-7-5-12(9-15(16)22(28)29)17-8-6-13(30-17)10-25-26-11-24-20-19(21(26)27)14-3-1-2-4-18(14)31-20/h5-11H,1-4H2,(H,28,29) |
| InChIK | KRAZARVWMZRCBW-UHFFFAOYSA-N |
| TotalMolweight | 453.905 |
| Molweight | 453.905 |
| MonoisotopicMass | 453.055004 |
| CLogP | 4.715 |
| CLogS | -7.26 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.54 |
| Relative PSA | 0.30976 |
| PolarSurfaceArea | 123.71 |
| Druglikeness | 3.2819 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-chloro-5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
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