3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C9H9BrClNO4S3 — CID 80577331

IUPAC3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO4S3/c1-4-12(6(3-17-4)9(13)14)19(15,16)7-2-5(11)8(10)18-7/h2,4,6H,3H2,1H3,(H,13,14)
InChIKeyXGFGWYXWUXYJAF-UHFFFAOYSA-N
MW406.73 g/mol
LogP2.70
Rot. Bonds3

About 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80577331) has the molecular formula C9H9BrClNO4S3 and a molecular weight of 406.73 g/mol. Its IUPAC name is 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID80577331
Molecular FormulaC9H9BrClNO4S3
Molecular Weight406.73 g/mol
Exact Mass404.86
IUPAC Name3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO4S3/c1-4-12(6(3-17-4)9(13)14)19(15,16)7-2-5(11)8(10)18-7/h2,4,6H,3H2,1H3,(H,13,14)
InChIKeyXGFGWYXWUXYJAF-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 80577331) is 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XGFGWYXWUXYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO4S3/c1-4-12(6(3-17-4)9(13)14)19(15,16)7-2-5(11)8(10)18-7/h2,4,6H,3H2,1H3,(H,13,14).
What are the key properties of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 406.73 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80577331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).