N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H10BrF2N3OS3 — CID 5111583

About N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5111583) has the molecular formula C16H10BrF2N3OS3 and a molecular weight of 474.38 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 5111583
• Molecular Formula: C16H10BrF2N3OS3
• Molecular Weight: 474.38 g/mol
• Exact Mass: 472.91
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C16H10BrF2N3OS3/c17-9-1-6-13(12(19)7-9)20-14(23)8-25-15-21-22(16(24)26-15)11-4-2-10(18)3-5-11/h1-7H,8H2,(H,20,23)
• InChIKey: FROQXOMQKYQYOV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	5.43
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-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 5111583) is N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1ccc(Br)cc1F.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is FROQXOMQKYQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2N3OS3/c17-9-1-6-13(12(19)7-9)20-14(23)8-25-15-21-22(16(24)26-15)11-4-2-10(18)3-5-11/h1-7H,8H2,(H,20,23).

What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 474.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).