2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole

C37H19F8NOS — CID 146335117

About 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 146335117) has the molecular formula C37H19F8NOS and a molecular weight of 677.62 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 146335117
• Molecular Formula: C37H19F8NOS
• Molecular Weight: 677.62 g/mol
• Exact Mass: 677.11
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole
• SMILES: Cc1ccc2cc(-c3cc(F)c(-c4ccc5nc(C(F)(F)Oc6ccc(-c7cc(F)c(F)c(F)c7)c(F)c6)sc5c4)c(F)c3)ccc2c1
• InChI: InChI=1S/C37H19F8NOS/c1-18-2-3-20-11-21(5-4-19(20)10-18)23-12-28(39)34(29(40)13-23)22-6-9-32-33(16-22)48-36(46-32)37(44,45)47-25-7-8-26(27(38)17-25)24-14-30(41)35(43)31(42)15-24/h2-17H,1H3
• InChIKey: CBQGXNZPUGABCQ-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	11.72
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 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole (CID 146335117) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole is Cc1ccc2cc(-c3cc(F)c(-c4ccc5nc(C(F)(F)Oc6ccc(-c7cc(F)c(F)c(F)c7)c(F)c6)sc5c4)c(F)c3)ccc2c1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole?

The InChIKey is CBQGXNZPUGABCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19F8NOS/c1-18-2-3-20-11-21(5-4-19(20)10-18)23-12-28(39)34(29(40)13-23)22-6-9-32-33(16-22)48-36(46-32)37(44,45)47-25-7-8-26(27(38)17-25)24-14-30(41)35(43)31(42)15-24/h2-17H,1H3.

What are the key properties of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole?

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 677.62 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).