6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole

C27H13F8NOS — CID 146335320

IUPAC6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
SMILESCc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4nc(-c5cc(F)c(F)c(F)c5)sc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H13F8NOS/c1-12-6-18(29)24(19(30)7-12)27(34,35)37-15-3-4-16(17(28)11-15)13-2-5-22-23(10-13)38-26(36-22)14-8-20(31)25(33)21(32)9-14/h2-11H,1H3
InChIKeyJREKYNLXYPEFNH-UHFFFAOYSA-N
MW551.46 g/mol
LogP8.90
Rot. Bonds5

About 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole

6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole (PubChem CID 146335320) has the molecular formula C27H13F8NOS and a molecular weight of 551.46 g/mol. Its IUPAC name is 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
PubChem CID146335320
Molecular FormulaC27H13F8NOS
Molecular Weight551.46 g/mol
Exact Mass551.06
IUPAC Name6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
SMILESCc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4nc(-c5cc(F)c(F)c(F)c5)sc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H13F8NOS/c1-12-6-18(29)24(19(30)7-12)27(34,35)37-15-3-4-16(17(28)11-15)13-2-5-22-23(10-13)38-26(36-22)14-8-20(31)25(33)21(32)9-14/h2-11H,1H3
InChIKeyJREKYNLXYPEFNH-UHFFFAOYSA-N
XLogP8.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503
2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole
CID 146335457
6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
CID 146335120
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
CID 146640128
5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 144554068
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
CID 122500654

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The IUPAC name of 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole (CID 146335320) is 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole is Cc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4nc(-c5cc(F)c(F)c(F)c5)sc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The InChIKey is JREKYNLXYPEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F8NOS/c1-12-6-18(29)24(19(30)7-12)27(34,35)37-15-3-4-16(17(28)11-15)13-2-5-22-23(10-13)38-26(36-22)14-8-20(31)25(33)21(32)9-14/h2-11H,1H3.
What are the key properties of 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole has a molecular weight of 551.46 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 146335320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).