2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

C13H14N4O3S — CID 718593

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H14N4O3S/c1-9-14-7-13(17(19)20)16(9)8-12(18)15-10-5-3-4-6-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyLWINCFZVGZXZPZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.46
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 718593) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID718593
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H14N4O3S/c1-9-14-7-13(17(19)20)16(9)8-12(18)15-10-5-3-4-6-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyLWINCFZVGZXZPZ-UHFFFAOYSA-N
XLogP2.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (CID 718593) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is LWINCFZVGZXZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9-14-7-13(17(19)20)16(9)8-12(18)15-10-5-3-4-6-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 306.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 718593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).