4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide
Formula:C18H15N3O6S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide is a drug-like molecule.
| MolName | 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide |
| MolecularFormula | C18H15N3O6S2 |
| Smiles | [O-][N+](c(cc1)cc(NC(CCCN(C(/C(/S2)=C/c3ccco3)=O)C2=S)=O)c1O)=O |
| InChI | InChI=1S/C18H15N3O6S2/c22-14-6-5-11(21(25)26)9-13(14)19-16(23)4-1-7-20-17(24)15(29-18(20)28)10-12-3-2-8-27-12/h2-3,5-6,8-10,22H,1,4,7H2,(H,19,23) |
| InChIK | LNJXTUWEFAGQOI-UHFFFAOYSA-N |
| TotalMolweight | 433.464 |
| Molweight | 433.464 |
| MonoisotopicMass | 433.040227 |
| CLogP | 1.0197 |
| CLogS | -4.798 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 312.68 |
| Relative PSA | 0.46121 |
| PolarSurfaceArea | 185.99 |
| Druglikeness | -1.1221 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide | 2 - 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off