Back to Search
Molecule
Ethyl 2-[3-Cyano-4-(2-Methylpropoxy)Phenyl]-4-Methyl-5-Thiazolecarboxylate
CAS: 160844-75-7 · C18H20N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 160844-75-7
- Molecular Formula
- C18H20N2O3S
- Molecular Mass
- 344.44 g/mol
Identifiers
CAS Registry Number
160844-75-7
SMILES
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C
InChI Key
OGAZOYHQFBSRMC-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
Names and Synonyms
- Ethyl 2-[3-Cyano-4-(2-Methylpropoxy)Phenyl]-4-Methyl-5-Thiazolecarboxylate Synonym
- 5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester Synonym
- Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate Synonym
- Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.44 g/mol | CAS Common Chemistry |
| 344.4360000000001 g/mol | RDKit | |
| 344.436 g/mol | RDKit | |
| 346.322 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGAZOYHQFBSRMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.21000000000001 Ų | RDKit |
| 72.21 Ų | RDKit | |
| LogP | 4.201700000000003 | RDKit |
| 4.2017 | RDKit | |
| Molar Refractivity | 93.29150000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| Exact Mass | 344.11946350000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 344.44 g/mol. Edit any field — others recompute live.
