4-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
Formula:C27H31N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C27H31N3O3S |
| Smiles | OC(c(cc1)ccc1-n1c(/C=C(/C(N2C3CCCCC3)=O)\S/C2=N\C2CCCCC2)ccc1)=O |
| InChI | InChI=1S/C27H31N3O3S/c31-25-24(18-23-12-7-17-29(23)21-15-13-19(14-16-21)26(32)33)34-27(28-20-8-3-1-4-9-20)30(25)22-10-5-2-6-11-22/h7,12-18,20,22H,1-6,8-11H2,(H,32,33) |
| InChIK | AYZGCQMAFBPRIT-UHFFFAOYSA-N |
| TotalMolweight | 477.627 |
| Molweight | 477.627 |
| MonoisotopicMass | 477.208612 |
| CLogP | 4.7041 |
| CLogS | -8.341 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 361.64 |
| Relative PSA | 0.21734 |
| PolarSurfaceArea | 100.2 |
| Druglikeness | -2.6909 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off