2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

C14H15N5O5S — CID 41342292

IUPAC2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O5S/c15-12(21)6-18-11(7-20)5-16-14(18)25-8-13(22)17-9-2-1-3-10(4-9)19(23)24/h1-5,20H,6-8H2,(H2,15,21)(H,17,22)
InChIKeyYHUQRVVTAOOTDU-UHFFFAOYSA-N
MW365.37 g/mol
LogP0.50
Rot. Bonds8

About 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (PubChem CID 41342292) has the molecular formula C14H15N5O5S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
PubChem CID41342292
Molecular FormulaC14H15N5O5S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Name2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O5S/c15-12(21)6-18-11(7-20)5-16-14(18)25-8-13(22)17-9-2-1-3-10(4-9)19(23)24/h1-5,20H,6-8H2,(H2,15,21)(H,17,22)
InChIKeyYHUQRVVTAOOTDU-UHFFFAOYSA-N
XLogP0.50
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide
CID 41342053
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27486670
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 1432612
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (CID 41342292) is 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The InChIKey is YHUQRVVTAOOTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S/c15-12(21)6-18-11(7-20)5-16-14(18)25-8-13(22)17-9-2-1-3-10(4-9)19(23)24/h1-5,20H,6-8H2,(H2,15,21)(H,17,22).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide has a molecular weight of 365.37 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is sourced from PubChem (CID 41342292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).