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

C11H13BrClNO4S3 — CID 80577354

IUPAC3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H13BrClNO4S3/c1-5(2)10-14(7(4-19-10)11(15)16)21(17,18)8-3-6(13)9(12)20-8/h3,5,7,10H,4H2,1-2H3,(H,15,16)
InChIKeyMGFROHSIYOLEMO-UHFFFAOYSA-N
MW434.79 g/mol
LogP3.34
Rot. Bonds4

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

3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80577354) has the molecular formula C11H13BrClNO4S3 and a molecular weight of 434.79 g/mol. Its IUPAC name is 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID80577354
Molecular FormulaC11H13BrClNO4S3
Molecular Weight434.79 g/mol
Exact Mass432.89
IUPAC Name3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H13BrClNO4S3/c1-5(2)10-14(7(4-19-10)11(15)16)21(17,18)8-3-6(13)9(12)20-8/h3,5,7,10H,4H2,1-2H3,(H,15,16)
InChIKeyMGFROHSIYOLEMO-UHFFFAOYSA-N
XLogP3.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 53.34
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-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 80577354) is 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(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-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MGFROHSIYOLEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S3/c1-5(2)10-14(7(4-19-10)11(15)16)21(17,18)8-3-6(13)9(12)20-8/h3,5,7,10H,4H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 434.79 g/mol, XLogP of 3.34, 4 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-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80577354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).