4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoic acid
Formula:C11H8N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoic acid |
| MolecularFormula | C11H8N2O3S2 |
| Smiles | OC(c1ccc(/C=N\N(C(CS2)=O)C2=S)cc1)=O |
| InChI | InChI=1S/C11H8N2O3S2/c14-9-6-18-11(17)13(9)12-5-7-1-3-8(4-2-7)10(15)16/h1-5H,6H2,(H,15,16) |
| InChIK | PNDPDZDVRJABHN-UHFFFAOYSA-N |
| TotalMolweight | 280.328 |
| Molweight | 280.328 |
| MonoisotopicMass | 279.997633 |
| CLogP | 0.4269 |
| CLogS | -3.278 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 200.63 |
| Relative PSA | 0.49708 |
| PolarSurfaceArea | 127.36 |
| Druglikeness | 3.6363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoic acid | 2 - 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off