(E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide
Formula:C14H8N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide |
| MolecularFormula | C14H8N4O4S2 |
| Smiles | NC(/C(/C#N)=C/N(C(/C(/S1)=C/c(cc2)ccc2[N+]([O-])=O)=O)C1=S)=O |
| InChI | InChI=1S/C14H8N4O4S2/c15-6-9(12(16)19)7-17-13(20)11(24-14(17)23)5-8-1-3-10(4-2-8)18(21)22/h1-5,7H,(H2,16,19) |
| InChIK | RLQJGAUFWKPWTJ-UHFFFAOYSA-N |
| TotalMolweight | 360.374 |
| Molweight | 360.374 |
| MonoisotopicMass | 359.998696 |
| CLogP | -0.7323 |
| CLogS | -4.215 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 259.08 |
| Relative PSA | 0.51864 |
| PolarSurfaceArea | 190.4 |
| Druglikeness | -5.3787 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide | 2 - (E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide
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