3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H13BrFNO3S — CID 114558529

IUPAC3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO3S/c1-2-10-16(9(6-20-10)13(18)19)12(17)11-7(14)4-3-5-8(11)15/h3-5,9-10H,2,6H2,1H3,(H,18,19)
InChIKeyDLGOTEHNNNSOMO-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.97
Rot. Bonds3

About 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114558529) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID114558529
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Name3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO3S/c1-2-10-16(9(6-20-10)13(18)19)12(17)11-7(14)4-3-5-8(11)15/h3-5,9-10H,2,6H2,1H3,(H,18,19)
InChIKeyDLGOTEHNNNSOMO-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-(2-fluoro-6-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107013591
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 104780153
2-ethyl-3-(3-hydroxypyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791486
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 114558529) is 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1c(F)cccc1Br.
What is the InChIKey of 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DLGOTEHNNNSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c1-2-10-16(9(6-20-10)13(18)19)12(17)11-7(14)4-3-5-8(11)15/h3-5,9-10H,2,6H2,1H3,(H,18,19).
What are the key properties of 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 362.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114558529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).