4-(2-methyl-1,3-thiazol-4-yl)benzoic acid

C11H9NO2S — CID 654980

IUPAC4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyNYJHTTLXERQUIV-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.82
Rot. Bonds2

About 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid

4-(2-methyl-1,3-thiazol-4-yl)benzoic acid (PubChem CID 654980) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
PubChem CID654980
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyNYJHTTLXERQUIV-UHFFFAOYSA-N
XLogP2.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid (CID 654980) is 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid is Cc1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid?
The InChIKey is NYJHTTLXERQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid?
4-(2-methyl-1,3-thiazol-4-yl)benzoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 654980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).