3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H16BrNO4S2 — CID 63779901

IUPAC3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-6-9(14)5-4-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyPYPSKUCOWIMDFZ-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.68
Rot. Bonds4

About 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779901) has the molecular formula C13H16BrNO4S2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779901
Molecular FormulaC13H16BrNO4S2
Molecular Weight394.31 g/mol
Exact Mass392.97
IUPAC Name3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-6-9(14)5-4-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyPYPSKUCOWIMDFZ-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63779901) is 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PYPSKUCOWIMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-6-9(14)5-4-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 394.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).