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Molecule
Methyl 2-[(2-Hydroxy-4,5-Dimethoxybenzoyl)Amino]-4-Thiazolecarboxylate
CAS: 877997-99-4 · C14H14N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 877997-99-4
- Molecular Formula
- C14H14N2O6S
- Molecular Mass
- 338.34 g/mol
Identifiers
CAS Registry Number
877997-99-4
SMILES
COC(=O)c1csc(N=C(O)c2cc(OC)c(OC)cc2O)n1
InChI Key
KOPRMBXEMNEOOQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O6S/c1-20-10-4-7(9(17)5-11(10)21-2)12(18)16-14-15-8(6-23-14)13(19)22-3/h4-6,17H,1-3H3,(H,15,16,18)
Names and Synonyms
- Methyl 2-[(2-Hydroxy-4,5-Dimethoxybenzoyl)Amino]-4-Thiazolecarboxylate Systematic Name
- 4-Thiazolecarboxylic acid, 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-, methyl ester Synonym
- Methyl 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-4-thiazolecarboxylate Synonym
- 2-[(2-Hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.34 g/mol | CAS Common Chemistry |
| 338.34100000000007 g/mol | RDKit | |
| 338.341 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(SC1)NC(=O)C=2C=C(OC)C(OC)=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O6S/c1-20-10-4-7(9(17)5-11(10)21-2)12(18)16-14-15-8(6-23-14)13(19)22-3/h4-6,17H,1-3H3,(H,15,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KOPRMBXEMNEOOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-4-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.47000000000001 Ų | RDKit |
| 110.47 Ų | RDKit | |
| 109.94 Ų | chempirical lib | |
| LogP | 2.2888000000000006 | RDKit |
| 2.2888 | RDKit | |
| Molar Refractivity | 83.49010000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 338.057257168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 338.34 g/mol. Edit any field — others recompute live.
