4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid

C11H14N2O3S — CID 104893030

IUPAC4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2csc(C(=O)O)n2)C1
InChIInChI=1S/C11H14N2O3S/c1-2-7-3-4-13(5-7)10(14)8-6-17-9(12-8)11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyISFAIHFYLPNVEE-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.71
Rot. Bonds3

About 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid

4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 104893030) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
PubChem CID104893030
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2csc(C(=O)O)n2)C1
InChIInChI=1S/C11H14N2O3S/c1-2-7-3-4-13(5-7)10(14)8-6-17-9(12-8)11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyISFAIHFYLPNVEE-UHFFFAOYSA-N
XLogP1.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697184
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80667838
4-(4-acetamidopiperidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893005
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 114801324
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
2-(3-hydroxypyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697079
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 66390543
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 174900156
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid (CID 104893030) is 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid is CCC1CCN(C(=O)c2csc(C(=O)O)n2)C1.
What is the InChIKey of 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is ISFAIHFYLPNVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-7-3-4-13(5-7)10(14)8-6-17-9(12-8)11(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid?
4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 104893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).