2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid

C11H9BrN2O2S — CID 114888741

IUPAC2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
SMILESCn1ccnc1Sc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-14-6-5-13-11(14)17-8-4-2-3-7(12)9(8)10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyOVIMADAFCHJFMZ-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.03
Rot. Bonds3

About 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid

2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid (PubChem CID 114888741) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
PubChem CID114888741
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
SMILESCn1ccnc1Sc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-14-6-5-13-11(14)17-8-4-2-3-7(12)9(8)10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyOVIMADAFCHJFMZ-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114888829
3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114288969
2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 114888791
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
CID 112680041
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 104501095
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid (CID 114888741) is 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid is Cn1ccnc1Sc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The InChIKey is OVIMADAFCHJFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-14-6-5-13-11(14)17-8-4-2-3-7(12)9(8)10(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid has a molecular weight of 313.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114888741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).