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

C17H13BrN4O5S — CID 3510178

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H13BrN4O5S/c1-26-14-7-6-10(22(24)25)8-13(14)19-15(23)9-28-17-21-20-16(27-17)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,23)
InChIKeyISDOSMWCPUVVLF-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.15
Rot. Bonds7

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

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 3510178) has the molecular formula C17H13BrN4O5S and a molecular weight of 465.29 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID3510178
Molecular FormulaC17H13BrN4O5S
Molecular Weight465.29 g/mol
Exact Mass463.98
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H13BrN4O5S/c1-26-14-7-6-10(22(24)25)8-13(14)19-15(23)9-28-17-21-20-16(27-17)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,23)
InChIKeyISDOSMWCPUVVLF-UHFFFAOYSA-N
XLogP4.15
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
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

N-(2-methoxy-5-nitrophenyl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3887449
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4797360
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3882917
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 78784900
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5105117
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3133373

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 3510178) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is ISDOSMWCPUVVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O5S/c1-26-14-7-6-10(22(24)25)8-13(14)19-15(23)9-28-17-21-20-16(27-17)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 465.29 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 3510178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).