3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H17NO4S3 — CID 63780623

IUPAC3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C12H17NO4S3/c1-3-4-10-13(9(7-18-10)12(14)15)20(16,17)11-6-5-8(2)19-11/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyCDJJKZQJTYKFKI-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.37
Rot. Bonds5

About 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780623) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780623
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C12H17NO4S3/c1-3-4-10-13(9(7-18-10)12(14)15)20(16,17)11-6-5-8(2)19-11/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyCDJJKZQJTYKFKI-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63780623) is 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(C)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CDJJKZQJTYKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S3/c1-3-4-10-13(9(7-18-10)12(14)15)20(16,17)11-6-5-8(2)19-11/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).