4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

C10H13ClN2O2S — CID 80688102

IUPAC4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H13ClN2O2S/c1-2-6-4-3-5-13(6)10-12-8(11)7(16-10)9(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyKNGCDFQDSUFWMF-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.87
Rot. Bonds3

About 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80688102) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80688102
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H13ClN2O2S/c1-2-6-4-3-5-13(6)10-12-8(11)7(16-10)9(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyKNGCDFQDSUFWMF-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688007
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
4-methyl-2-(2-propylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 83061710
methyl 4-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 54926768
3,5,6-trichloro-4-[(2R)-2-ethylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 2410992
4-chloro-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 106587519
4-ethyl-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766614
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80687642
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
3-chloro-6-(2-ethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 43266685
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
CID 62765917

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 80688102) is 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid is CCC1CCCN1c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KNGCDFQDSUFWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-2-6-4-3-5-13(6)10-12-8(11)7(16-10)9(14)15/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 260.75 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80688102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).