2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C7H7NO4S — CID 82154755

IUPAC2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)O)sc1C(=O)O
InChIInChI=1S/C7H7NO4S/c1-3-6(7(11)12)13-4(8-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,11,12)
InChIKeyHYEDBUYIYDKQLZ-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.78
Rot. Bonds3

About 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154755) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154755
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)O)sc1C(=O)O
InChIInChI=1S/C7H7NO4S/c1-3-6(7(11)12)13-4(8-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,11,12)
InChIKeyHYEDBUYIYDKQLZ-UHFFFAOYSA-N
XLogP0.78
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-anilino-2-oxoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154722
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
2-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154731
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[2-(dipropylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161161
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 62795474
2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628149
4-methyl-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154423
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103499639
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile
CID 144751400

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82154755) is 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(=O)O)sc1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HYEDBUYIYDKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-3-6(7(11)12)13-4(8-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).