5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
Formula:C22H12N2O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.
| MolName | 5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid |
| MolecularFormula | C22H12N2O6S |
| Smiles | OC(c1cc(-c2ccc(/C=C3\Sc4nc(cccc5)c5n4C3=O)o2)cc(C(O)=O)c1)=O |
| InChI | InChI=1S/C22H12N2O6S/c25-19-18(31-22-23-15-3-1-2-4-16(15)24(19)22)10-14-5-6-17(30-14)11-7-12(20(26)27)9-13(8-11)21(28)29/h1-10H,(H,26,27)(H,28,29) |
| InChIK | DRCSRGIVTNLOSF-UHFFFAOYSA-N |
| TotalMolweight | 432.411 |
| Molweight | 432.411 |
| MonoisotopicMass | 432.041608 |
| CLogP | 3.4153 |
| CLogS | -5.621 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 299.68 |
| Relative PSA | 0.38294 |
| PolarSurfaceArea | 147.93 |
| Druglikeness | 4.2225 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid | 2 - 5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off