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

C16H10Br2N4O4S — CID 5030553

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

N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5030553) has the molecular formula C16H10Br2N4O4S and a molecular weight of 514.16 g/mol. Its IUPAC name is N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 5030553
• Molecular Formula: C16H10Br2N4O4S
• Molecular Weight: 514.16 g/mol
• Exact Mass: 511.88
• IUPAC Name: N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(Br)c(Br)c1
• InChI: InChI=1S/C16H10Br2N4O4S/c17-11-6-5-9(7-12(11)18)19-14(23)8-27-16-21-20-15(26-16)10-3-1-2-4-13(10)22(24)25/h1-7H,8H2,(H,19,23)
• InChIKey: PCVLWTIWPGACSO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.16
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5030553) is N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(Br)c(Br)c1.

What is the InChIKey of N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is PCVLWTIWPGACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N4O4S/c17-11-6-5-9(7-12(11)18)19-14(23)8-27-16-21-20-15(26-16)10-3-1-2-4-13(10)22(24)25/h1-7H,8H2,(H,19,23).

What are the key properties of N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 514.16 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).