4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

C11H8BrNO3S — CID 82135516

IUPAC4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncsc2C(=O)O)cc1Br
InChIInChI=1S/C11H8BrNO3S/c1-16-8-3-2-6(4-7(8)12)9-10(11(14)15)17-5-13-9/h2-5H,1H3,(H,14,15)
InChIKeyGGDSNSBTDASDAU-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.28
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82135516) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82135516
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncsc2C(=O)O)cc1Br
InChIInChI=1S/C11H8BrNO3S/c1-16-8-3-2-6(4-7(8)12)9-10(11(14)15)17-5-13-9/h2-5H,1H3,(H,14,15)
InChIKeyGGDSNSBTDASDAU-UHFFFAOYSA-N
XLogP3.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133695
4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82129354
4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82225738
4-(4-methoxy-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 121414715
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 116821473
3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83035166
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336501
ethane;4-(4-methoxy-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 145106003
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372
3-(3-bromo-4-methoxyphenyl)pyrazin-2-amine
CID 112559163
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
[2-bromo-4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 131867498

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 82135516) is 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2ncsc2C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GGDSNSBTDASDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c1-16-8-3-2-6(4-7(8)12)9-10(11(14)15)17-5-13-9/h2-5H,1H3,(H,14,15).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82135516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).