(5Z)-5-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C14H13N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C14H13N3O3S2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(N1)=O)\SC1=S)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C14H13N3O3S2/c18-13-12(22-14(21)15-13)8-9-3-4-10(11(7-9)17(19)20)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H,15,18,21) |
| InChIK | RYCKJICZBAYPJV-UHFFFAOYSA-N |
| TotalMolweight | 335.407 |
| Molweight | 335.407 |
| MonoisotopicMass | 335.039832 |
| CLogP | 0.7136 |
| CLogS | -4.682 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 239.39 |
| Relative PSA | 0.43427 |
| PolarSurfaceArea | 135.55 |
| Druglikeness | -0.92529 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-5-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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