2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole

C33H17F8NOS — CID 146335503

About 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335503) has the molecular formula C33H17F8NOS and a molecular weight of 627.56 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
• PubChem CID: 146335503
• Molecular Formula: C33H17F8NOS
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.09
• IUPAC Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
• SMILES: Cc1ccc2nc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)sc2c1
• InChI: InChI=1S/C33H17F8NOS/c1-16-2-9-28-29(10-16)44-32(42-28)18-5-3-17(4-6-18)19-7-8-22(23(34)11-19)20-12-24(35)30(25(36)13-20)33(40,41)43-21-14-26(37)31(39)27(38)15-21/h2-15H,1H3
• InChIKey: XJSXKGMBQAKFTC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	10.57
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-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole?

The IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole (CID 146335503) is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole.

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

The canonical SMILES for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)sc2c1.

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

The InChIKey is XJSXKGMBQAKFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17F8NOS/c1-16-2-9-28-29(10-16)44-32(42-28)18-5-3-17(4-6-18)19-7-8-22(23(34)11-19)20-12-24(35)30(25(36)13-20)33(40,41)43-21-14-26(37)31(39)27(38)15-21/h2-15H,1H3.

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

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole has a molecular weight of 627.56 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).