[Synonyms]
ST5153486
[Structure]
![ST5153486 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyliden](/file/upload/dataimg/135/1343886.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,
3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
Canonical SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
Isomeric SMILES: CC1=CC=C(C=C1)\C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1/C21H17F3N2O2S2/c1-13-6-8-14(9-7-13)12-17-19(28)26(20(29)30-17)
11-10-18(27)25-16-5-3-2-4-15(16)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,
27)/b17-12+/f/h25H
ST5153486
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 450.49709 [g/mol] |
| Molecular Formula | C21H17F3N2O2S2 |
| XLogP | 4.1 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 5 |
| Tautomer Count | 2 |
| Exact Mass | 450.068354 |
| MonoIsotopic Mass | 450.068354 |
| Topological Polar Surface Area | 49.4 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 703 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 1 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,
3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
Canonical SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
Isomeric SMILES: CC1=CC=C(C=C1)\C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1/C21H17F3N2O2S2/c1-13-6-8-14(9-7-13)12-17-19(28)26(20(29)30-17)
11-10-18(27)25-16-5-3-2-4-15(16)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,
27)/b17-12+/f/h25H
