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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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).