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

C11H10BrNO2S — CID 6603383

IUPAC4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide
SMILESBr.Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C11H9NO2S.BrH/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14;/h2-6H,1H3,(H,13,14);1H
InChIKeyJXQSRFQWSFCQIF-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.39
Rot. Bonds2

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

4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide (PubChem CID 6603383) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide
PubChem CID6603383
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide
SMILESBr.Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C11H9NO2S.BrH/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14;/h2-6H,1H3,(H,13,14);1H
InChIKeyJXQSRFQWSFCQIF-UHFFFAOYSA-N
XLogP3.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.39
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;hydrobromide?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide (CID 6603383) is 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide is Br.Cc1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide?
The InChIKey is JXQSRFQWSFCQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S.BrH/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14;/h2-6H,1H3,(H,13,14);1H.
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide?
4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;hydrobromide has a molecular weight of 300.18 g/mol, XLogP of 3.39, 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;hydrobromide is sourced from PubChem (CID 6603383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).