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

C12H18N2O2S — CID 82054979

IUPAC2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCCC2)sc1CC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-9-10(8-12(15)16)17-11(13-9)4-7-14-5-2-3-6-14/h2-8H2,1H3,(H,15,16)
InChIKeyUAFIKZGEOAZOAF-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.72
Rot. Bonds5

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

2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 82054979) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID82054979
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCCC2)sc1CC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-9-10(8-12(15)16)17-11(13-9)4-7-14-5-2-3-6-14/h2-8H2,1H3,(H,15,16)
InChIKeyUAFIKZGEOAZOAF-UHFFFAOYSA-N
XLogP1.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid (CID 82054979) is 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid is Cc1nc(CCN2CCCC2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is UAFIKZGEOAZOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-10(8-12(15)16)17-11(13-9)4-7-14-5-2-3-6-14/h2-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 254.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82054979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).