3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H11BrClNO3S — CID 81290888

IUPAC3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)7-2-3-8(13)9(14)4-7/h2-4,6,10H,5H2,1H3,(H,17,18)
InChIKeyQWGFBPBGIZVCHH-UHFFFAOYSA-N
MW364.65 g/mol
LogP3.09
Rot. Bonds2

About 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 81290888) has the molecular formula C12H11BrClNO3S and a molecular weight of 364.65 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID81290888
Molecular FormulaC12H11BrClNO3S
Molecular Weight364.65 g/mol
Exact Mass362.93
IUPAC Name3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)7-2-3-8(13)9(14)4-7/h2-4,6,10H,5H2,1H3,(H,17,18)
InChIKeyQWGFBPBGIZVCHH-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 81290888) is 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QWGFBPBGIZVCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)7-2-3-8(13)9(14)4-7/h2-4,6,10H,5H2,1H3,(H,17,18).
What are the key properties of 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 364.65 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 81290888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).