3-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula:C17H12NO4ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid |
| MolecularFormula | C17H12NO4ClS2 |
| Smiles | OC(CCN(C(/C(/S1)=C\c2ccc(-c3cccc(Cl)c3)o2)=O)C1=S)=O |
| InChI | InChI=1S/C17H12ClNO4S2/c18-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-16(22)19(17(24)25-14)7-6-15(20)21/h1-5,8-9H,6-7H2,(H,20,21) |
| InChIK | RXVQGIXCWXKRCJ-UHFFFAOYSA-N |
| TotalMolweight | 393.87 |
| Molweight | 393.87 |
| MonoisotopicMass | 392.989626 |
| CLogP | 2.5264 |
| CLogS | -5.379 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 279.21 |
| Relative PSA | 0.3665 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 5.1151 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | 2 - 3-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off