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Hexythiazox
CAS: 78587-05-0 | C17H21ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78587-05-0
Molecular Formula:
C17H21ClN2O2S
Molecular Mass:
352.89 g/mol
Names and Synonyms:
Hexythiazox
3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel-
3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, trans-
rel-(4R,5R)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide
Hexythiazox
Nissorun
NA 73
Trevi
Matacar
Calibre
Cesar
Ordoval
Savey
Savey PM
Hexygon
Zeldox
Onager
GWN 2106
Maiden
Maccomite
Identifiers:
SMILES:
C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(O)=NC1CCCCC1
InChI:
InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2
Key Properties
Melting Point
108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.89 g/mol | CAS Common Chemistry |
| 352.8870000000002 g/mol | RDKit | |
| 352.10122659200005 g/mol | RDKit | |
| Canonical SMILES | O=C1SC(C2=CC=C(Cl)C=C2)C(N1C(=O)NC3CCCCC3)C | CAS Common Chemistry |
| InChI | InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGWIJUOSCAQSSV-VFYXSWHGNA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Hexythiazox | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| LogP | 5.185100000000004 | RDKit |
| Molar Refractivity | 95.41780000000004 | RDKit |
