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

C26H14F6N2OS — CID 146335361

IUPAC2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)nc3)sc2c1
InChIInChI=1S/C26H14F6N2OS/c1-13-2-6-21-22(8-13)36-25(34-21)14-3-7-23(33-12-14)26(31,32)35-16-4-5-17(18(27)11-16)15-9-19(28)24(30)20(29)10-15/h2-12H,1H3
InChIKeyZHTKQUSRWLKCOH-UHFFFAOYSA-N
MW516.47 g/mol
LogP8.02
Rot. Bonds5

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

2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335361) has the molecular formula C26H14F6N2OS and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
PubChem CID146335361
Molecular FormulaC26H14F6N2OS
Molecular Weight516.47 g/mol
Exact Mass516.07
IUPAC Name2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)nc3)sc2c1
InChIInChI=1S/C26H14F6N2OS/c1-13-2-6-21-22(8-13)36-25(34-21)14-3-7-23(33-12-14)26(31,32)35-16-4-5-17(18(27)11-16)15-9-19(28)24(30)20(29)10-15/h2-12H,1H3
InChIKeyZHTKQUSRWLKCOH-UHFFFAOYSA-N
XLogP8.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole (CID 146335361) is 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)nc3)sc2c1.
What is the InChIKey of 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The InChIKey is ZHTKQUSRWLKCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2OS/c1-13-2-6-21-22(8-13)36-25(34-21)14-3-7-23(33-12-14)26(31,32)35-16-4-5-17(18(27)11-16)15-9-19(28)24(30)20(29)10-15/h2-12H,1H3.
What are the key properties of 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole has a molecular weight of 516.47 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).