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Molecule
Ethyl 6,7-Difluoro-1-Methyl-4-Oxo-1H,4H-[1,3]Thiazeto[3,2-A]Quinoline-3-Carboxylate
CAS: 113046-72-3 · C14H11F2NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113046-72-3
- Molecular Formula
- C14H11F2NO3S
- Molecular Mass
- 311.31 g/mol
Identifiers
CAS Registry Number
113046-72-3
SMILES
CCOC(=O)c1c2n(c3cc(F)c(F)cc3c1=O)C(C)S2
InChI Key
UUJUEXKIHKGFTH-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F2NO3S/c1-3-20-14(19)11-12(18)7-4-8(15)9(16)5-10(7)17-6(2)21-13(11)17/h4-6H,3H2,1-2H3
Names and Synonyms
- Ethyl 6,7-Difluoro-1-Methyl-4-Oxo-1H,4H-[1,3]Thiazeto[3,2-A]Quinoline-3-Carboxylate Systematic Name
- 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester Synonym
- Ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.31 g/mol | CAS Common Chemistry |
| 311.30899999999997 g/mol | RDKit | |
| 311.309 g/mol | RDKit | |
| 311.302 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C(=O)C2=CC(F)=C(F)C=C2N3C1SC3C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F2NO3S/c1-3-20-14(19)11-12(18)7-4-8(15)9(16)5-10(7)17-6(2)21-13(11)17/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUJUEXKIHKGFTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | Ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.3 Ų | RDKit |
| LogP | 3.0806000000000013 | RDKit |
| 3.0806 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 74.64850000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 311.042770652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 311.31 g/mol. Edit any field — others recompute live.
