3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H13Br2NO3S — CID 107971445

IUPAC3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19)
InChIKeyLYAPTJXSNSHFFE-UHFFFAOYSA-N
MW423.13 g/mol
LogP3.59
Rot. Bonds3

About 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107971445) has the molecular formula C13H13Br2NO3S and a molecular weight of 423.13 g/mol. Its IUPAC name is 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107971445
Molecular FormulaC13H13Br2NO3S
Molecular Weight423.13 g/mol
Exact Mass420.90
IUPAC Name3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19)
InChIKeyLYAPTJXSNSHFFE-UHFFFAOYSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
2-ethyl-3-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63793079
2-ethyl-3-(5-iodothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79685551
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107576560
2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790786
3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 114558529
2-ethyl-3-(3-hydroxypyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791486
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143
2-ethyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792553

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 107971445) is 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LYAPTJXSNSHFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19).
What are the key properties of 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 423.13 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107971445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).