4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C13H13NO3S — CID 82485941

IUPAC4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(Cc2nc(C)sc2C(=O)O)c1
InChIInChI=1S/C13H13NO3S/c1-8-14-11(12(18-8)13(15)16)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyWVABFHSCEGLNJF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.75
Rot. Bonds4

About 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82485941) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82485941
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(Cc2nc(C)sc2C(=O)O)c1
InChIInChI=1S/C13H13NO3S/c1-8-14-11(12(18-8)13(15)16)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyWVABFHSCEGLNJF-UHFFFAOYSA-N
XLogP2.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 22003636
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
2-(3-methoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2102300
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473
2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
1-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868551

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 82485941) is 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is COc1cccc(Cc2nc(C)sc2C(=O)O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WVABFHSCEGLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-14-11(12(18-8)13(15)16)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82485941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).