2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

C10H15N3O4S2 — CID 63779369

IUPAC2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C10H15N3O4S2/c1-3-9-13(7(5-18-9)10(14)15)19(16,17)8-4-11-12-6(8)2/h4,7,9H,3,5H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyBIANJPZKBHZQGT-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.64
Rot. Bonds4

About 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779369) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779369
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C10H15N3O4S2/c1-3-9-13(7(5-18-9)10(14)15)19(16,17)8-4-11-12-6(8)2/h4,7,9H,3,5H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyBIANJPZKBHZQGT-UHFFFAOYSA-N
XLogP0.64
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (CID 63779369) is 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BIANJPZKBHZQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-3-9-13(7(5-18-9)10(14)15)19(16,17)8-4-11-12-6(8)2/h4,7,9H,3,5H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).