3-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula:C29H23N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is not a drug-like molecule.
| MolName | 3-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid |
| MolecularFormula | C29H23N3O4S2 |
| Smiles | OC(CCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c2cc(OCc3ccccc3)ccc2)=O)C1=S)=O |
| InChI | InChI=1S/C29H23N3O4S2/c33-26(34)14-15-31-28(35)25(38-29(31)37)17-22-18-32(23-11-5-2-6-12-23)30-27(22)21-10-7-13-24(16-21)36-19-20-8-3-1-4-9-20/h1-13,16-18H,14-15,19H2,(H,33,34) |
| InChIK | ONAPTVCMZBLGKT-UHFFFAOYSA-N |
| TotalMolweight | 541.651 |
| Molweight | 541.651 |
| MonoisotopicMass | 541.112997 |
| CLogP | 3.2486 |
| CLogS | -6.037 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 405.34 |
| Relative PSA | 0.28633 |
| PolarSurfaceArea | 142.05 |
| Druglikeness | 5.8385 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | 2 - 3-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
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