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

C17H12Cl2N4O4S — CID 17245160

IUPAC2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12Cl2N4O4S/c1-9-2-5-13(14(6-9)23(25)26)20-15(24)8-28-17-22-21-16(27-17)11-4-3-10(18)7-12(11)19/h2-7H,8H2,1H3,(H,20,24)
InChIKeyQQGBYTFWTRHTON-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.99
Rot. Bonds6

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

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 17245160) has the molecular formula C17H12Cl2N4O4S and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID17245160
Molecular FormulaC17H12Cl2N4O4S
Molecular Weight439.28 g/mol
Exact Mass438.00
IUPAC Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12Cl2N4O4S/c1-9-2-5-13(14(6-9)23(25)26)20-15(24)8-28-17-22-21-16(27-17)11-4-3-10(18)7-12(11)19/h2-7H,8H2,1H3,(H,20,24)
InChIKeyQQGBYTFWTRHTON-UHFFFAOYSA-N
XLogP4.99
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.99
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-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 9067438
N-(4-fluoro-2-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556674
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(4-chloro-2-fluorophenyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9211542
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 78784900
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
ethyl 4-[[2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3969632
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26775100
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 17245159
N-(2,5-dichlorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5033341

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 17245160) is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is QQGBYTFWTRHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O4S/c1-9-2-5-13(14(6-9)23(25)26)20-15(24)8-28-17-22-21-16(27-17)11-4-3-10(18)7-12(11)19/h2-7H,8H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 439.28 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 17245160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).