benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate

C34H34F3N3O7S — CID 67641558

About benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate

benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate (PubChem CID 67641558) has the molecular formula C34H34F3N3O7S and a molecular weight of 685.72 g/mol. Its IUPAC name is benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate
• PubChem CID: 67641558
• Molecular Formula: C34H34F3N3O7S
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.21
• IUPAC Name: benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate
• SMILES: CC(C)c1cc(OCCCCCC(=O)OCc2ccccc2)cc2c1C(=O)N(COc1cc(C(F)(F)F)nn1-c1ccccc1)S2(=O)=O
• InChI: InChI=1S/C34H34F3N3O7S/c1-23(2)27-18-26(45-17-11-5-10-16-31(41)46-21-24-12-6-3-7-13-24)19-28-32(27)33(42)39(48(28,43)44)22-47-30-20-29(34(35,36)37)38-40(30)25-14-8-4-9-15-25/h3-4,6-9,12-15,18-20,23H,5,10-11,16-17,21-22H2,1-2H3
• InChIKey: JJRBOPLYRLDLHC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate?

The IUPAC name of benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate (CID 67641558) is benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate.

What is the SMILES notation for benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate?

The canonical SMILES for benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate is CC(C)c1cc(OCCCCCC(=O)OCc2ccccc2)cc2c1C(=O)N(COc1cc(C(F)(F)F)nn1-c1ccccc1)S2(=O)=O.

What is the InChIKey of benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate?

The InChIKey is JJRBOPLYRLDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O7S/c1-23(2)27-18-26(45-17-11-5-10-16-31(41)46-21-24-12-6-3-7-13-24)19-28-32(27)33(42)39(48(28,43)44)22-47-30-20-29(34(35,36)37)38-40(30)25-14-8-4-9-15-25/h3-4,6-9,12-15,18-20,23H,5,10-11,16-17,21-22H2,1-2H3.

What are the key properties of benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate?

benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate has a molecular weight of 685.72 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[1,1,3-trioxo-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]hexanoate is sourced from PubChem (CID 67641558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).