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

C12H11NO3S — CID 82480528

IUPAC4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(Cc2ncsc2C(=O)O)c1
InChIInChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-10-11(12(14)15)17-7-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyLWTYXXRXVGYSTO-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.44
Rot. Bonds4

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

4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82480528) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82480528
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(Cc2ncsc2C(=O)O)c1
InChIInChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-10-11(12(14)15)17-7-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyLWTYXXRXVGYSTO-UHFFFAOYSA-N
XLogP2.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82129354
5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64630076
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473
4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82475569
2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone
CID 64544006
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 95466644
2-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345906

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 82480528) is 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid is COc1cccc(Cc2ncsc2C(=O)O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LWTYXXRXVGYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-10-11(12(14)15)17-7-13-10/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 2.44, 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]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82480528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).