(E)-2-(1,3-benzothiazol-2-yl)-3-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile
Formula:C20H10N4O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C20H10N4O3S3 |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\N(C(/C(/S1)=C\c2cc([N+]([O-])=O)ccc2)=O)C1=S |
| InChI | InChI=1S/C20H10N4O3S3/c21-10-13(18-22-15-6-1-2-7-16(15)29-18)11-23-19(25)17(30-20(23)28)9-12-4-3-5-14(8-12)24(26)27/h1-9,11H |
| InChIK | FZLJHFNLNQKFRB-UHFFFAOYSA-N |
| TotalMolweight | 450.522 |
| Molweight | 450.522 |
| MonoisotopicMass | 449.991501 |
| CLogP | 1.6794 |
| CLogS | -5.761 |
| H Acceptors | 7 |
| TotalSurfaceArea | 321.87 |
| Relative PSA | 0.42685 |
| PolarSurfaceArea | 188.44 |
| Druglikeness | -6.3142 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile
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