4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid

C11H8BrNO5S2 — CID 69417631

IUPAC4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)c1nc(Br)c(C(=O)O)s1
InChIInChI=1S/C11H8BrNO5S2/c1-18-6-4-2-3-5-7(6)20(16,17)11-13-9(12)8(19-11)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyMMXLGQKLDXZWIY-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid

4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid (PubChem CID 69417631) has the molecular formula C11H8BrNO5S2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid
PubChem CID69417631
Molecular FormulaC11H8BrNO5S2
Molecular Weight378.23 g/mol
Exact Mass376.90
IUPAC Name4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)c1nc(Br)c(C(=O)O)s1
InChIInChI=1S/C11H8BrNO5S2/c1-18-6-4-2-3-5-7(6)20(16,17)11-13-9(12)8(19-11)10(14)15/h2-5H,1H3,(H,14,15)
InChIKeyMMXLGQKLDXZWIY-UHFFFAOYSA-N
XLogP2.45
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
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2-[(2-methoxyphenyl)sulfonylamino]benzoic acid
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CID 39824179

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid (CID 69417631) is 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid is COc1ccccc1S(=O)(=O)c1nc(Br)c(C(=O)O)s1.
What is the InChIKey of 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MMXLGQKLDXZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5S2/c1-18-6-4-2-3-5-7(6)20(16,17)11-13-9(12)8(19-11)10(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid?
4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 378.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyphenyl)sulfonyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69417631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).