2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid

C13H13NO3S — CID 82303210

IUPAC2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12-14-11(8-18-12)13(15)16/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyNQKVUZFESMCZMW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.64
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82303210) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82303210
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12-14-11(8-18-12)13(15)16/h2-3,5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyNQKVUZFESMCZMW-UHFFFAOYSA-N
XLogP2.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116585377
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
N-hydroxy-3-[2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]propanamide
CID 148951442
2-[[(2-bromo-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380269
2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687741
2-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372427

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 82303210) is 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(CCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NQKVUZFESMCZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12-14-11(8-18-12)13(15)16/h2-3,5-6,8H,4,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82303210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).