2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

C11H10N4O3S — CID 977627

IUPAC2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H10N4O3S/c12-10(16)6-19-11-13-5-9(14-11)7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H2,12,16)(H,13,14)
InChIKeyQAHCHBQWSGRIGB-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.56
Rot. Bonds5

About 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (PubChem CID 977627) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
PubChem CID977627
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H10N4O3S/c12-10(16)6-19-11-13-5-9(14-11)7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H2,12,16)(H,13,14)
InChIKeyQAHCHBQWSGRIGB-UHFFFAOYSA-N
XLogP1.56
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (CID 977627) is 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The InChIKey is QAHCHBQWSGRIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-10(16)6-19-11-13-5-9(14-11)7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H2,12,16)(H,13,14).
What are the key properties of 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide has a molecular weight of 278.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 977627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).