3-[(5E)-5-(cyclohex-3-en-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula:C13H15NO3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(5E)-5-(cyclohex-3-en-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(5E)-5-(cyclohex-3-en-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid |
| MolecularFormula | C13H15NO3S2 |
| Smiles | OC(CCN(C(/C(/S1)=C\C2CC=CCC2)=O)C1=S)=O |
| InChI | InChI=1S/C13H15NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-2,8-9H,3-7H2,(H,15,16)/t9-/m1/s1 |
| InChIK | HTLXXFIVEOKRQN-SECBINFHSA-N |
| TotalMolweight | 297.398 |
| Molweight | 297.398 |
| MonoisotopicMass | 297.049334 |
| CLogP | 0.9338 |
| CLogS | -3.053 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 221.36 |
| Relative PSA | 0.39854 |
| PolarSurfaceArea | 115 |
| Druglikeness | -0.70928 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 9 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(5E)-5-(cyclohex-3-en-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | 2 - 3-[(5E)-5-(cyclohex-3-en-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
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