6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid

C11H10N4O4S — CID 103554730

IUPAC6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1C
InChIInChI=1S/C11H10N4O4S/c1-6-13-9(15(18)19)10(14(6)2)20-8-4-3-7(5-12-8)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOZCWRDPRNVUGND-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.88
Rot. Bonds4

About 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid

6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 103554730) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID103554730
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1C
InChIInChI=1S/C11H10N4O4S/c1-6-13-9(15(18)19)10(14(6)2)20-8-4-3-7(5-12-8)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOZCWRDPRNVUGND-UHFFFAOYSA-N
XLogP1.88
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid (CID 103554730) is 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid is Cc1nc([N+](=O)[O-])c(Sc2ccc(C(=O)O)cn2)n1C.
What is the InChIKey of 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is OZCWRDPRNVUGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-6-13-9(15(18)19)10(14(6)2)20-8-4-3-7(5-12-8)11(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid?
6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 294.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 103554730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).