3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid

C14H19NO4S2 — CID 19968104

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H19NO4S2/c1-8-5-6-10(21-8)11-15(9(7-20-11)12(16)17)13(18)19-14(2,3)4/h5-6,9,11H,7H2,1-4H3,(H,16,17)
InChIKeyAFNCKCRHVNPJJR-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.49
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 19968104) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID19968104
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H19NO4S2/c1-8-5-6-10(21-8)11-15(9(7-20-11)12(16)17)13(18)19-14(2,3)4/h5-6,9,11H,7H2,1-4H3,(H,16,17)
InChIKeyAFNCKCRHVNPJJR-UHFFFAOYSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid (CID 19968104) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)s1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AFNCKCRHVNPJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-8-5-6-10(21-8)11-15(9(7-20-11)12(16)17)13(18)19-14(2,3)4/h5-6,9,11H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 19968104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).