4-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C29H25N3O3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is not a drug-like molecule.
| MolName | 4-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C29H25N3O3S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C29H25N3O3S2/c33-27(34)12-7-17-31-28(35)26(37-29(31)36)18-20-13-15-23(16-14-20)32-25(22-10-5-2-6-11-22)19-24(30-32)21-8-3-1-4-9-21/h1-6,8-11,13-16,18,25H,7,12,17,19H2,(H,33,34)/t25-/m0/s1 |
| InChIK | OCSYIXLQHKRRKS-VWLOTQADSA-N |
| TotalMolweight | 527.668 |
| Molweight | 527.668 |
| MonoisotopicMass | 527.133732 |
| CLogP | 4.8983 |
| CLogS | -6.386 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 393.65 |
| Relative PSA | 0.26237 |
| PolarSurfaceArea | 130.6 |
| Druglikeness | 5.1159 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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