3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C12H13BrFNO4S2 — CID 116527365

IUPAC3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4S2/c1-2-11-15(9(6-20-11)12(16)17)21(18,19)10-4-3-7(13)5-8(10)14/h3-5,9,11H,2,6H2,1H3,(H,16,17)
InChIKeyZVXKUDOFYMGUMP-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 116527365) has the molecular formula C12H13BrFNO4S2 and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID116527365
Molecular FormulaC12H13BrFNO4S2
Molecular Weight398.28 g/mol
Exact Mass396.95
IUPAC Name3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4S2/c1-2-11-15(9(6-20-11)12(16)17)21(18,19)10-4-3-7(13)5-8(10)14/h3-5,9,11H,2,6H2,1H3,(H,16,17)
InChIKeyZVXKUDOFYMGUMP-UHFFFAOYSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
CID 59053393
(4R)-3-[(4-fluorophenyl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 28364874
3-(4-Fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid
CID 175161630
(4S)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 11849839
3-(4-Fluorophenyl)sulfonyl-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylic acid
CID 18801400
3-(3-Fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24704471
3-(2-Fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24705125
3-(4-Fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24711555
(4R)-3-(3-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 28204166
(4R)-3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 28205351
3-(2,4-Difluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43328552
3-(3,4-Difluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43343918

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 116527365) is 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZVXKUDOFYMGUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S2/c1-2-11-15(9(6-20-11)12(16)17)21(18,19)10-4-3-7(13)5-8(10)14/h3-5,9,11H,2,6H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 398.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 116527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).