2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid

C11H11N3O2S — CID 104501095

IUPAC2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
SMILESCn1ccnc1Sc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H11N3O2S/c1-14-5-4-13-11(14)17-7-2-3-8(10(15)16)9(12)6-7/h2-6H,12H2,1H3,(H,15,16)
InChIKeyIBAQACRSLGGEPD-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.85
Rot. Bonds3

About 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid

2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid (PubChem CID 104501095) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
PubChem CID104501095
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
SMILESCn1ccnc1Sc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H11N3O2S/c1-14-5-4-13-11(14)17-7-2-3-8(10(15)16)9(12)6-7/h2-6H,12H2,1H3,(H,15,16)
InChIKeyIBAQACRSLGGEPD-UHFFFAOYSA-N
XLogP1.85
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1H-Imidazol-1-yl)benzoic acid
CID 2795545
2-(2-((1-methyl-1H-imidazol-2-yl)sulfanyl)acetamido)benzoic acid
CID 3689753
1,3-Dioctylimidazolium anthranilate
CID 172879335
2-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]-5-fluorobenzoic acid
CID 51099434
2-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]-6-fluorobenzoic acid
CID 51099435
2-Fluoro-6-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 53543353
5-Fluoro-3-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 53550683
5-Fluoro-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 53552777
4-Fluoro-5-(1-methylimidazol-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61990018
2-Amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 61992371
Methyl 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzoate
CID 61992559
Ethyl 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzoate
CID 61992560

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid (CID 104501095) is 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid is Cn1ccnc1Sc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
The InChIKey is IBAQACRSLGGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-5-4-13-11(14)17-7-2-3-8(10(15)16)9(12)6-7/h2-6H,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid?
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 104501095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).