3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid

C17H13NO3S — CID 47061902

IUPAC3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccccc1-c1csc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H13NO3S/c1-21-15-8-3-2-7-13(15)14-10-22-16(18-14)11-5-4-6-12(9-11)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyNDOGHBIQYAOBPG-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.18
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid

3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 47061902) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID47061902
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccccc1-c1csc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H13NO3S/c1-21-15-8-3-2-7-13(15)14-10-22-16(18-14)11-5-4-6-12(9-11)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyNDOGHBIQYAOBPG-UHFFFAOYSA-N
XLogP4.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-5-(3-{4-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110533
(2-(4-Methoxyphenyl)-1,3-thiazol-4-yl)acetic acid
CID 738083
2-(3,4-Diethoxyphenyl)-4-(3-carboxyphenyl)thiazole
CID 10451740
2-(2-(4-Methoxyphenyl)-4-phenylthiazol-5-yl)acetic acid
CID 46230233
6-Hexyl-7-hydroxy-3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 135500725
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
2-(2-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623068
4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]benzenecarboxylic acid
CID 1483723
3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 2142165
4-[2-(3,4-Diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid
CID 10429181
3-[2-[Hydroxy(phenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 49791120

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid (CID 47061902) is 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid is COc1ccccc1-c1csc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is NDOGHBIQYAOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-15-8-3-2-7-13(15)14-10-22-16(18-14)11-5-4-6-12(9-11)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 47061902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).