1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C16H9BrClN3O4S — CID 46502834

IUPAC1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H9BrClN3O4S/c17-13-6-5-11(21(23)24)7-12(13)14(22)8-26-16-20-19-15(25-16)9-1-3-10(18)4-2-9/h1-7H,8H2
InChIKeyWMFSUTUJDJKXCY-UHFFFAOYSA-N
MW454.69 g/mol
LogP5.04
Rot. Bonds6

About 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 46502834) has the molecular formula C16H9BrClN3O4S and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID46502834
Molecular FormulaC16H9BrClN3O4S
Molecular Weight454.69 g/mol
Exact Mass452.92
IUPAC Name1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H9BrClN3O4S/c17-13-6-5-11(21(23)24)7-12(13)14(22)8-26-16-20-19-15(25-16)9-1-3-10(18)4-2-9/h1-7H,8H2
InChIKeyWMFSUTUJDJKXCY-UHFFFAOYSA-N
XLogP5.04
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
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

1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 28563507
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
N-[(4-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3128688
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55882412
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900
N-(2-chloro-4-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762593
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8675663
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 46502834) is 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WMFSUTUJDJKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN3O4S/c17-13-6-5-11(21(23)24)7-12(13)14(22)8-26-16-20-19-15(25-16)9-1-3-10(18)4-2-9/h1-7H,8H2.
What are the key properties of 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 454.69 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 46502834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).