4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid

C11H9N3O4S — CID 43517280

IUPAC4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9N3O4S/c1-13-6-12-9(14(17)18)10(13)19-8-4-2-7(3-5-8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyJWAZDYYSABGLMR-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.18
Rot. Bonds4

About 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid

4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid (PubChem CID 43517280) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
PubChem CID43517280
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9N3O4S/c1-13-6-12-9(14(17)18)10(13)19-8-4-2-7(3-5-8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyJWAZDYYSABGLMR-UHFFFAOYSA-N
XLogP2.18
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 18095296
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 732959
4-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridine
CID 4249136
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395625
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
5-(2-chloro-6-methylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 15049820
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
CID 103554730
(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione
CID 10567324
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid (CID 43517280) is 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid is Cn1cnc([N+](=O)[O-])c1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid?
The InChIKey is JWAZDYYSABGLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-13-6-12-9(14(17)18)10(13)19-8-4-2-7(3-5-8)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid?
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 43517280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).