N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C18H15BrClN3O3S — CID 126176088

About N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126176088) has the molecular formula C18H15BrClN3O3S and a molecular weight of 468.76 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• PubChem CID: 126176088
• Molecular Formula: C18H15BrClN3O3S
• Molecular Weight: 468.76 g/mol
• Exact Mass: 466.97
• IUPAC Name: N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• SMILES: Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Cl)c(Br)c3)c(=S)o2)cc1
• InChI: InChI=1S/C18H15BrClN3O3S/c1-11-2-5-13(6-3-11)25-10-17-22-23(18(27)26-17)9-16(24)21-12-4-7-15(20)14(19)8-12/h2-8H,9-10H2,1H3,(H,21,24)
• InChIKey: RRNWAZYSLJCAOG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126176088) is N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The canonical SMILES for N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccc(OCc2nn(CC(=O)Nc3ccc(Cl)c(Br)c3)c(=S)o2)cc1.

What is the InChIKey of N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The InChIKey is RRNWAZYSLJCAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O3S/c1-11-2-5-13(6-3-11)25-10-17-22-23(18(27)26-17)9-16(24)21-12-4-7-15(20)14(19)8-12/h2-8H,9-10H2,1H3,(H,21,24).

What are the key properties of N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 468.76 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126176088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).