6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole

C22H18F5NOS — CID 146335258

About 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole

6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 146335258) has the molecular formula C22H18F5NOS and a molecular weight of 439.45 g/mol. Its IUPAC name is 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
• PubChem CID: 146335258
• Molecular Formula: C22H18F5NOS
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.10
• IUPAC Name: 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
• SMILES: Fc1cc(OC(F)(F)c2nc3ccc(/C=C/C4CCCCC4)cc3s2)cc(F)c1F
• InChI: InChI=1S/C22H18F5NOS/c23-16-11-15(12-17(24)20(16)25)29-22(26,27)21-28-18-9-8-14(10-19(18)30-21)7-6-13-4-2-1-3-5-13/h6-13H,1-5H2/b7-6+
• InChIKey: IPJMQYHOYPIPEJ-VOTSOKGWSA-N
• XLogP: 7.44
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?

The IUPAC name of 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (CID 146335258) is 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

What is the SMILES notation for 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?

The canonical SMILES for 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is Fc1cc(OC(F)(F)c2nc3ccc(/C=C/C4CCCCC4)cc3s2)cc(F)c1F.

What is the InChIKey of 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?

The InChIKey is IPJMQYHOYPIPEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H18F5NOS/c23-16-11-15(12-17(24)20(16)25)29-22(26,27)21-28-18-9-8-14(10-19(18)30-21)7-6-13-4-2-1-3-5-13/h6-13H,1-5H2/b7-6+.

What are the key properties of 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?

6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 439.45 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 146335258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).