1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C22H20F2N2O2S3 — CID 2229707

About 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 2229707) has the molecular formula C22H20F2N2O2S3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
• PubChem CID: 2229707
• Molecular Formula: C22H20F2N2O2S3
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.07
• IUPAC Name: 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
• SMILES: O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C22H20F2N2O2S3/c23-17-9-5-15(6-10-17)19(27)3-1-13-29-21-25-26-22(31-21)30-14-2-4-20(28)16-7-11-18(24)12-8-16/h5-12H,1-4,13-14H2
• InChIKey: JTOPEVWGGXIPMH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 59.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 2229707) is 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?

The InChIKey is JTOPEVWGGXIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S3/c23-17-9-5-15(6-10-17)19(27)3-1-13-29-21-25-26-22(31-21)30-14-2-4-20(28)16-7-11-18(24)12-8-16/h5-12H,1-4,13-14H2.

What are the key properties of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?

1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 478.61 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2229707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).