4-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C30H25N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is not a drug-like molecule.
| MolName | 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C30H25N3O4S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c(cc2)ccc2OCc2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C30H25N3O4S2/c34-27(35)12-7-17-32-29(36)26(39-30(32)38)18-23-19-33(24-10-5-2-6-11-24)31-28(23)22-13-15-25(16-14-22)37-20-21-8-3-1-4-9-21/h1-6,8-11,13-16,18-19H,7,12,17,20H2,(H,34,35) |
| InChIK | GUABKDBJTIGCSY-UHFFFAOYSA-N |
| TotalMolweight | 555.678 |
| Molweight | 555.678 |
| MonoisotopicMass | 555.128647 |
| CLogP | 3.703 |
| CLogS | -6.307 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 419.1 |
| Relative PSA | 0.27693 |
| PolarSurfaceArea | 142.05 |
| Druglikeness | 4.9027 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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