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

C11H13NO4S2 — CID 3112776

IUPAC3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1
InChIInChI=1S/C11H13NO4S2/c1-8-2-4-9(5-3-8)18(15,16)12-6-7-17-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyQMMCDUMVSRECJR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.14
Rot. Bonds3

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

3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid (PubChem CID 3112776) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid
PubChem CID3112776
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1
InChIInChI=1S/C11H13NO4S2/c1-8-2-4-9(5-3-8)18(15,16)12-6-7-17-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyQMMCDUMVSRECJR-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid (CID 3112776) is 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is QMMCDUMVSRECJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-8-2-4-9(5-3-8)18(15,16)12-6-7-17-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid?
3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 3112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).