[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

C30H32F4N2O2SSi — CID 67279624

About [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (PubChem CID 67279624) has the molecular formula C30H32F4N2O2SSi and a molecular weight of 588.74 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
• PubChem CID: 67279624
• Molecular Formula: C30H32F4N2O2SSi
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.19
• IUPAC Name: [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
• SMILES: CC(C)[Si](Oc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F)(C(C)C)C(C)C
• InChI: InChI=1S/C30H32F4N2O2SSi/c1-17(2)40(18(3)4,19(5)6)38-26-10-8-7-9-23(26)30-36(29(37)27-24(33)15-22(32)16-25(27)34)35-28(39-30)20-11-13-21(31)14-12-20/h7-19,30H,1-6H3
• InChIKey: OFRMBBYYJNBODZ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?

The IUPAC name of [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (CID 67279624) is [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.

What is the SMILES notation for [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?

The canonical SMILES for [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is CC(C)[Si](Oc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F)(C(C)C)C(C)C.

What is the InChIKey of [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?

The InChIKey is OFRMBBYYJNBODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O2SSi/c1-17(2)40(18(3)4,19(5)6)38-26-10-8-7-9-23(26)30-36(29(37)27-24(33)15-22(32)16-25(27)34)35-28(39-30)20-11-13-21(31)14-12-20/h7-19,30H,1-6H3.

What are the key properties of [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?

[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone has a molecular weight of 588.74 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is sourced from PubChem (CID 67279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).