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Molecule
5-Thiazolecarboxylic Acid, 2-[3-Formyl-4-(2-Methylpropoxy)Phenyl]-4-Methyl-, Ethyl Ester
CAS: 161798-03-4 · C18H21NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161798-03-4
- Molecular Formula
- C18H21NO4S
- Molecular Mass
- 347.44 g/mol
Identifiers
CAS Registry Number
161798-03-4
SMILES
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C
InChI Key
AIQMFFCWDAIGNV-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Thiazolecarboxylic Acid, 2-[3-Formyl-4-(2-Methylpropoxy)Phenyl]-4-Methyl-, Ethyl Ester Synonym
- 5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester Synonym
- Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate Synonym
- Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.44 g/mol | CAS Common Chemistry |
| 347.4360000000001 g/mol | RDKit | |
| 347.436 g/mol | RDKit | |
| 349.322 g/mol | chempirical lib | |
| 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 |
| 65.49 Ų | RDKit | |
| 64.96 Ų | chempirical lib | |
| LogP | 4.142520000000003 | RDKit |
| 4.1425 | RDKit | |
| Molar Refractivity | 93.96400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| Exact Mass | 347.119129152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 347.44 g/mol. Edit any field — others recompute live.
