2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole

C31H15F8NOS — CID 146335457

About 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole

2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335457) has the molecular formula C31H15F8NOS and a molecular weight of 601.52 g/mol. Its IUPAC name is 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole
• PubChem CID: 146335457
• Molecular Formula: C31H15F8NOS
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.07
• IUPAC Name: 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole
• SMILES: Cc1ccc2nc(-c3ccc(-c4ccc5c(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)cc5c4)c(F)c3)sc2c1
• InChI: InChI=1S/C31H15F8NOS/c1-14-2-7-25-26(8-14)42-30(40-25)16-4-5-19(21(32)10-16)15-3-6-20-17(9-15)11-22(33)27(28(20)36)31(38,39)41-18-12-23(34)29(37)24(35)13-18/h2-13H,1H3
• InChIKey: JOLPWRMDBOKMMU-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	10.05
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-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole?

The IUPAC name of 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole (CID 146335457) is 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole?

The canonical SMILES for 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(-c4ccc5c(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)cc5c4)c(F)c3)sc2c1.

What is the InChIKey of 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole?

The InChIKey is JOLPWRMDBOKMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15F8NOS/c1-14-2-7-25-26(8-14)42-30(40-25)16-4-5-19(21(32)10-16)15-3-6-20-17(9-15)11-22(33)27(28(20)36)31(38,39)41-18-12-23(34)29(37)24(35)13-18/h2-13H,1H3.

What are the key properties of 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole?

2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole has a molecular weight of 601.52 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).