(5Z)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C17H12N4O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C17H12N4O5S2 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2CNc(cc3)ccc3[N+]([O-])=O)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C17H12N4O5S2/c22-16-15(9-11-1-5-13(6-2-11)20(23)24)28-17(27)19(16)10-18-12-3-7-14(8-4-12)21(25)26/h1-9,18H,10H2 |
| InChIK | PGMCLNXWQWEGMR-UHFFFAOYSA-N |
| TotalMolweight | 416.437 |
| Molweight | 416.437 |
| MonoisotopicMass | 416.024911 |
| CLogP | 0.7153 |
| CLogS | -5.879 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 295.04 |
| Relative PSA | 0.45546 |
| PolarSurfaceArea | 181.37 |
| Druglikeness | -1.7261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (5Z)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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