4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C22H17NO3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C22H17NO3S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c2c(cccc3)c3cc3ccccc23)=O)C1=S)=O |
| InChI | InChI=1S/C22H17NO3S2/c24-20(25)10-5-11-23-21(26)19(28-22(23)27)13-18-16-8-3-1-6-14(16)12-15-7-2-4-9-17(15)18/h1-4,6-9,12-13H,5,10-11H2,(H,24,25) |
| InChIK | ZWTCJZCORWJECH-UHFFFAOYSA-N |
| TotalMolweight | 407.513 |
| Molweight | 407.513 |
| MonoisotopicMass | 407.064984 |
| CLogP | 3.8247 |
| CLogS | -6.665 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 297.3 |
| Relative PSA | 0.29674 |
| PolarSurfaceArea | 115 |
| Druglikeness | 3.1786 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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