2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C16H11BrN4O4S — CID 3128737

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN4O4S/c17-11-7-5-10(6-8-11)15-19-20-16(25-15)26-9-14(22)18-12-3-1-2-4-13(12)21(23)24/h1-8H,9H2,(H,18,22)
InChIKeyKKCVSJVTAFAIFQ-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.14
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3128737) has the molecular formula C16H11BrN4O4S and a molecular weight of 435.26 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID3128737
Molecular FormulaC16H11BrN4O4S
Molecular Weight435.26 g/mol
Exact Mass433.97
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN4O4S/c17-11-7-5-10(6-8-11)15-19-20-16(25-15)26-9-14(22)18-12-3-1-2-4-13(12)21(23)24/h1-8H,9H2,(H,18,22)
InChIKeyKKCVSJVTAFAIFQ-UHFFFAOYSA-N
XLogP4.14
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.14
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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Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 56731749
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126177615
N-(4-fluoro-2-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556674
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3440507
N-(2-cyanophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2443236
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4317308
N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3604653
N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 71596649
N-(2,3-dimethyl-6-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7861204
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7211382

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3128737) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is KKCVSJVTAFAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O4S/c17-11-7-5-10(6-8-11)15-19-20-16(25-15)26-9-14(22)18-12-3-1-2-4-13(12)21(23)24/h1-8H,9H2,(H,18,22).
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 435.26 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3128737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).