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Molecule
1H,4H-[1,3]Thiazeto[3,2-A]Quinoline-3-Carboxylic Acid, 6-Fluoro-1-Methyl-7-[4-[(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl]-1-Piperazinyl]-4-Oxo-, Hydrochloride (1:1)
CAS: 123447-63-2 · C21H21ClFN3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123447-63-2
- Molecular Formula
- C21H21ClFN3O6S
- Molecular Mass
- 497.93 g/mol
Identifiers
CAS Registry Number
123447-63-2
SMILES
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.Cl
InChI Key
PCYBJDKXYFMLCJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H20FN3O6S.ClH/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19;/h7-8,11H,3-6,9H2,1-2H3,(H,27,28);1H
Names and Synonyms
- 1H,4H-[1,3]Thiazeto[3,2-A]Quinoline-3-Carboxylic Acid, 6-Fluoro-1-Methyl-7-[4-[(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl]-1-Piperazinyl]-4-Oxo-, Hydrochloride (1:1) Systematic Name
- 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-, hydrochloride (1:1) Synonym
- 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-, monohydrochloride Synonym
- 1,3-Dioxole, 1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 497.93 g/mol | CAS Common Chemistry |
| 497.9320000000002 g/mol | RDKit | |
| 497.932 g/mol | RDKit | |
| 498.93 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OC(=C(O1)CN2CCN(C=3C=C4C(=CC3F)C(=O)C(C(=O)O)=C5SC(N54)C)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20FN3O6S.ClH/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19;/h7-8,11H,3-6,9H2,1-2H3,(H,27,28);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PCYBJDKXYFMLCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.13 Ų | RDKit |
| LogP | 3.061620000000002 | RDKit |
| 3.0616 | RDKit | |
| Molar Refractivity | 122.41230000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| Exact Mass | 497.082362292 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 |
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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 = 497.93 g/mol. Edit any field — others recompute live.
