2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid

C13H14N2O3S — CID 79885577

IUPAC2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(=O)cc(C)n1C(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N2O3S/c1-7-4-10(16)5-8(2)15(7)9(3)12-14-11(6-19-12)13(17)18/h4-6,9H,1-3H3,(H,17,18)
InChIKeyKJEHEQAWBUDUFM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.23
Rot. Bonds3

About 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79885577) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79885577
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(=O)cc(C)n1C(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N2O3S/c1-7-4-10(16)5-8(2)15(7)9(3)12-14-11(6-19-12)13(17)18/h4-6,9H,1-3H3,(H,17,18)
InChIKeyKJEHEQAWBUDUFM-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372502
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374884
2-[1-[(5,6-dimethylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114474543
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642331
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-(sulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114958949
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 79885577) is 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(=O)cc(C)n1C(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KJEHEQAWBUDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7-4-10(16)5-8(2)15(7)9(3)12-14-11(6-19-12)13(17)18/h4-6,9H,1-3H3,(H,17,18).
What are the key properties of 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79885577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).