2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole

C28H14F6N2OS — CID 146335359

About 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole

2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335359) has the molecular formula C28H14F6N2OS and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole
• PubChem CID: 146335359
• Molecular Formula: C28H14F6N2OS
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.07
• IUPAC Name: 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole
• SMILES: Cc1ccc2nc(C#Cc3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)nc3)sc2c1
• InChI: InChI=1S/C28H14F6N2OS/c1-15-2-7-23-24(10-15)38-26(36-23)9-4-16-3-8-25(35-14-16)28(33,34)37-18-5-6-19(20(29)13-18)17-11-21(30)27(32)22(31)12-17/h2-3,5-8,10-14H,1H3
• InChIKey: HZQYPAGVISQYCM-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole?

The IUPAC name of 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole (CID 146335359) is 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole.

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

The canonical SMILES for 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(C#Cc3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)nc3)sc2c1.

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

The InChIKey is HZQYPAGVISQYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N2OS/c1-15-2-7-23-24(10-15)38-26(36-23)9-4-16-3-8-25(35-14-16)28(33,34)37-18-5-6-19(20(29)13-18)17-11-21(30)27(32)22(31)12-17/h2-3,5-8,10-14H,1H3.

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

2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole has a molecular weight of 540.49 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).