3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C14H19NO4S2 — CID 43172981

IUPAC3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-14(2,3)10-4-6-11(7-5-10)21(18,19)15-9-20-8-12(15)13(16)17/h4-7,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyWSDRVKJCFBPUML-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.13
Rot. Bonds3

About 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43172981) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID43172981
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-14(2,3)10-4-6-11(7-5-10)21(18,19)15-9-20-8-12(15)13(16)17/h4-7,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyWSDRVKJCFBPUML-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 43172981) is 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WSDRVKJCFBPUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-14(2,3)10-4-6-11(7-5-10)21(18,19)15-9-20-8-12(15)13(16)17/h4-7,12H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).