4-(3-methyl-1,2-thiazol-5-yl)benzoic acid

C11H9NO2S — CID 82615707

IUPAC4-(3-methyl-1,2-thiazol-5-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)sn1
InChIInChI=1S/C11H9NO2S/c1-7-6-10(15-12-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyAQNUMPFWFDRHHK-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.82
Rot. Bonds2

About 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid

4-(3-methyl-1,2-thiazol-5-yl)benzoic acid (PubChem CID 82615707) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-1,2-thiazol-5-yl)benzoic acid
PubChem CID82615707
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(3-methyl-1,2-thiazol-5-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)sn1
InChIInChI=1S/C11H9NO2S/c1-7-6-10(15-12-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyAQNUMPFWFDRHHK-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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Related Compounds

methyl 4-(3-methyl-1,2-thiazol-5-yl)benzoate
CID 75175939
5-(3-methyl-1,2-thiazol-5-yl)thiophene-2-carboxylic acid
CID 131191331
3-methyl-5-(3-methyl-1,2-thiazol-5-yl)-1,2-thiazole
CID 134094530
4-(1,2-thiazol-5-yl)benzoic acid
CID 53426798
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid?
The IUPAC name of 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid (CID 82615707) is 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid?
The canonical SMILES for 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)sn1.
What is the InChIKey of 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid?
The InChIKey is AQNUMPFWFDRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-7-6-10(15-12-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 4-(3-methyl-1,2-thiazol-5-yl)benzoic acid?
4-(3-methyl-1,2-thiazol-5-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-(3-methyl-1,2-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 82615707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).