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Flucloxacillin
CAS: 5250-39-5 | C19H17ClFN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5250-39-5
Molecular Formula:
C19H17ClFN3O5S
Molecular Mass:
453.88 g/mol
Names and Synonyms:
Flucloxacillin
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
(2S,5R,6R)-6-[[[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Flucloxacillin
[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]penicillin
Floxacillin
BRL 2039
6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]penicillanic acid
Culpen
FK 900
Fluoxacillin
Staphlipen
Penplus
Abboflox
Flupen
Identifiers:
SMILES:
Cc1onc(-c2c(F)cccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChI:
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.88 g/mol | CAS Common Chemistry |
| 453.8790000000002 g/mol | RDKit | |
| 453.05614754399994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C(F)=CC=CC4Cl)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N | CAS Common Chemistry |
| Name | Flucloxacillin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.23 Ų | RDKit |
| LogP | 3.262620000000001 | RDKit |
| Molar Refractivity | 108.32560000000004 | RDKit |
