2-[(Z)-[3-[(Z)-benzylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
Formula:C17H10N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[3-[(Z)-benzylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[3-[(Z)-benzylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C17H10N3O4S2 |
| Smiles | [O-]c(cc1)c(/C=C(/C(N2/N=C\c3ccccc3)=O)\SC2=S)cc1[N+]([O-])=O |
| InChI | InChI=1S/C17H11N3O4S2/c21-14-7-6-13(20(23)24)8-12(14)9-15-16(22)19(17(25)26-15)18-10-11-4-2-1-3-5-11/h1-10,21H/p-1 |
| InChIK | HZYVSSOQYBWISR-UHFFFAOYSA-M |
| TotalMolweight | 384.415 |
| Molweight | 384.415 |
| MonoisotopicMass | 384.011272 |
| CLogP | 0.2099 |
| CLogS | -5.259 |
| H Acceptors | 7 |
| TotalSurfaceArea | 278.44 |
| Relative PSA | 0.42483 |
| PolarSurfaceArea | 158.94 |
| Druglikeness | -0.24582 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[3-[(Z)-benzylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[3-[(Z)-benzylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
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