3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C11H16N2O4S3 — CID 103414252

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C11H16N2O4S3/c1-3-4-9-13(8(6-18-9)11(14)15)20(16,17)10-5-12-7(2)19-10/h5,8-9H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyLOWYZIGPODCDDB-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.77
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 103414252) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID103414252
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C11H16N2O4S3/c1-3-4-9-13(8(6-18-9)11(14)15)20(16,17)10-5-12-7(2)19-10/h5,8-9H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyLOWYZIGPODCDDB-UHFFFAOYSA-N
XLogP1.77
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 103414252) is 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1S(=O)(=O)c1cnc(C)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LOWYZIGPODCDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-3-4-9-13(8(6-18-9)11(14)15)20(16,17)10-5-12-7(2)19-10/h5,8-9H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 103414252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).