2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

C17H14N4O3S — CID 5071095

IUPAC2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C17H14N4O3S/c22-16(19-13-4-2-1-3-5-13)12-25-17-18-10-11-20(17)14-6-8-15(9-7-14)21(23)24/h1-11H,12H2,(H,19,22)
InChIKeyYKGSCVYAYDLZTB-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.51
Rot. Bonds6

About 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide

2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 5071095) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID5071095
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C17H14N4O3S/c22-16(19-13-4-2-1-3-5-13)12-25-17-18-10-11-20(17)14-6-8-15(9-7-14)21(23)24/h1-11H,12H2,(H,19,22)
InChIKeyYKGSCVYAYDLZTB-UHFFFAOYSA-N
XLogP3.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.51
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

N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
CID 4594657
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1079547
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
2-[[2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-phenylbenzamide
CID 41434287
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 30802090
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119542
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 4049491
N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 20994554

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide (CID 5071095) is 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is YKGSCVYAYDLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16(19-13-4-2-1-3-5-13)12-25-17-18-10-11-20(17)14-6-8-15(9-7-14)21(23)24/h1-11H,12H2,(H,19,22).
What are the key properties of 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide?
2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 354.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 5071095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).