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5-Thiazolecarboxylic Acid, 2-[3-Formyl-4-(2-Methylpropoxy)Phenyl]-4-Methyl-, Ethyl Ester
CAS: 161798-03-4 | C18H21NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161798-03-4
Molecular Formula:
C18H21NO4S
Molecular Mass:
347.44 g/mol
Names and Synonyms:
5-Thiazolecarboxylic Acid, 2-[3-Formyl-4-(2-Methylpropoxy)Phenyl]-4-Methyl-, Ethyl Ester
5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester
Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate
Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate
Identifiers:
SMILES:
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C
InChI:
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
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 | 347.44 g/mol | CAS Common Chemistry |
| 347.4360000000001 g/mol | RDKit | |
| 347.119129152 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIQMFFCWDAIGNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| LogP | 4.142520000000003 | RDKit |
| Molar Refractivity | 93.96400000000006 | RDKit |
