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Molecule
Ethyl 6-Fluoro-1-Methyl-4-Oxo-7-(1-Piperazinyl)-1H,4H-[1,3]Thiazeto[3,2-A]Quinoline-3-Carboxylate
CAS: 113028-17-4 · C18H20FN3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113028-17-4
- Molecular Formula
- C18H20FN3O3S
- Molecular Mass
- 377.44 g/mol
Identifiers
CAS Registry Number
113028-17-4
SMILES
CCOC(=O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(C)S2
InChI Key
XWZXETKTFKCCPB-UHFFFAOYSA-N
InChI
InChI=1S/C18H20FN3O3S/c1-3-25-18(24)15-16(23)11-8-12(19)14(21-6-4-20-5-7-21)9-13(11)22-10(2)26-17(15)22/h8-10,20H,3-7H2,1-2H3
Names and Synonyms
- Ethyl 6-Fluoro-1-Methyl-4-Oxo-7-(1-Piperazinyl)-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-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-, ethyl ester Synonym
- Ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.44 g/mol | CAS Common Chemistry |
| 377.4410000000001 g/mol | RDKit | |
| 377.441 g/mol | RDKit | |
| 377.434 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C(=O)C2=CC(F)=C(C=C2N3C1SC3C)N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20FN3O3S/c1-3-25-18(24)15-16(23)11-8-12(19)14(21-6-4-20-5-7-21)9-13(11)22-10(2)26-17(15)22/h8-10,20H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWZXETKTFKCCPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | Ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | 2.3511000000000006 | RDKit |
| 2.3511 | RDKit | |
| Molar Refractivity | 99.77320000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 377.1209407199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 377.44 g/mol. Edit any field — others recompute live.
