4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H11Br2N3OS2 — CID 44957881

About 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44957881) has the molecular formula C16H11Br2N3OS2 and a molecular weight of 485.23 g/mol. Its IUPAC name is 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44957881
• Molecular Formula: C16H11Br2N3OS2
• Molecular Weight: 485.23 g/mol
• Exact Mass: 482.87
• IUPAC Name: 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Br)cc1
• InChI: InChI=1S/C16H11Br2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
• InChIKey: HAQXVZJGJCAOIU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.23
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 44957881) is 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is HAQXVZJGJCAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22).

What are the key properties of 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 485.23 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44957881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).