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

C32H16F8N2OS — CID 146335535

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole (PubChem CID 146335535) has the molecular formula C32H16F8N2OS and a molecular weight of 628.54 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
• PubChem CID: 146335535
• Molecular Formula: C32H16F8N2OS
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.09
• IUPAC Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
• SMILES: Cc1ccc(-c2ccc3nc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)sc3c2)nc1
• InChI: InChI=1S/C32H16F8N2OS/c1-15-2-6-26(41-14-15)16-4-7-27-28(11-16)44-31(42-27)17-3-5-20(21(33)8-17)18-9-22(34)29(23(35)10-18)32(39,40)43-19-12-24(36)30(38)25(37)13-19/h2-14H,1H3
• InChIKey: ORHRSLJAMLLUGA-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole (CID 146335535) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole.

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

The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole is Cc1ccc(-c2ccc3nc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)sc3c2)nc1.

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

The InChIKey is ORHRSLJAMLLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F8N2OS/c1-15-2-6-26(41-14-15)16-4-7-27-28(11-16)44-31(42-27)17-3-5-20(21(33)8-17)18-9-22(34)29(23(35)10-18)32(39,40)43-19-12-24(36)30(38)25(37)13-19/h2-14H,1H3.

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole has a molecular weight of 628.54 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole is sourced from PubChem (CID 146335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).