3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C9H12N2O4S2 — CID 43294354

IUPAC3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCn1ccc(S(=O)(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C9H12N2O4S2/c1-10-3-2-7(4-10)17(14,15)11-6-16-5-8(11)9(12)13/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyYYLWYSHWKZDRSF-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.17
Rot. Bonds3

About 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43294354) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID43294354
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Name3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCn1ccc(S(=O)(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C9H12N2O4S2/c1-10-3-2-7(4-10)17(14,15)11-6-16-5-8(11)9(12)13/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyYYLWYSHWKZDRSF-UHFFFAOYSA-N
XLogP0.17
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 43294354) is 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is Cn1ccc(S(=O)(=O)N2CSCC2C(=O)O)c1.
What is the InChIKey of 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YYLWYSHWKZDRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-10-3-2-7(4-10)17(14,15)11-6-16-5-8(11)9(12)13/h2-4,8H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43294354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).