2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid

C13H20N2O2S — CID 82430708

IUPAC2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCc1nc(CCN2CCCC2)sc1CC(=O)O
InChIInChI=1S/C13H20N2O2S/c1-2-10-11(9-13(16)17)18-12(14-10)5-8-15-6-3-4-7-15/h2-9H2,1H3,(H,16,17)
InChIKeyQBSPGFLDJUUQJA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.97
Rot. Bonds6

About 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid

2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 82430708) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID82430708
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCc1nc(CCN2CCCC2)sc1CC(=O)O
InChIInChI=1S/C13H20N2O2S/c1-2-10-11(9-13(16)17)18-12(14-10)5-8-15-6-3-4-7-15/h2-9H2,1H3,(H,16,17)
InChIKeyQBSPGFLDJUUQJA-UHFFFAOYSA-N
XLogP1.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82054979
N-[[2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82430831
2-(2,4-dipropyl-1,3-thiazol-5-yl)acetic acid
CID 82431548
2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82124315
2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82227716
[4-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82430799
N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82430699
4-butyl-2-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 82227551
N-[[4-ethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82430785
2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430835
2-[2-(2-morpholin-4-ylethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435498
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid (CID 82430708) is 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid is CCc1nc(CCN2CCCC2)sc1CC(=O)O.
What is the InChIKey of 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is QBSPGFLDJUUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-10-11(9-13(16)17)18-12(14-10)5-8-15-6-3-4-7-15/h2-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82430708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).