(6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Formula:C18H10N2O3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one is a drug-like molecule.
| MolName | (6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one |
| MolecularFormula | C18H10N2O3ClS2 |
| Smiles | [O-][N+](c1cccc(-c2csc(S/C3=C/c(cc4)ccc4Cl)[n+]2C3=O)c1)=O |
| InChI | InChI=1S/C18H10ClN2O3S2/c19-13-6-4-11(5-7-13)8-16-17(22)20-15(10-25-18(20)26-16)12-2-1-3-14(9-12)21(23)24/h1-10H/q+1 |
| InChIK | FHCJBAWEUMKLHQ-UHFFFAOYSA-N |
| TotalMolweight | 401.873 |
| Molweight | 401.873 |
| MonoisotopicMass | 400.982135 |
| CLogP | 0.3675 |
| CLogS | -6.731 |
| H Acceptors | 5 |
| TotalSurfaceArea | 271.56 |
| Relative PSA | 0.30958 |
| PolarSurfaceArea | 120.31 |
| Druglikeness | -4.0517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one | 2 - (6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
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