2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole

C30H17F10NO2S — CID 146335045

IUPAC2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1cc(F)c(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)sc3c2)c(F)c1
InChIInChI=1S/C30H17F10NO2S/c1-14-8-19(31)18(20(32)9-14)5-2-15-3-6-24-26(10-15)44-28(41-24)29(36,37)42-17-12-22(34)27(23(35)13-17)16-4-7-25(21(33)11-16)43-30(38,39)40/h3-4,6-13H,2,5H2,1H3
InChIKeyUKUKVKGTSOLKRG-UHFFFAOYSA-N
MW645.52 g/mol
LogP9.78
Rot. Bonds8

About 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole

2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole (PubChem CID 146335045) has the molecular formula C30H17F10NO2S and a molecular weight of 645.52 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole
PubChem CID146335045
Molecular FormulaC30H17F10NO2S
Molecular Weight645.52 g/mol
Exact Mass645.08
IUPAC Name2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole
SMILESCc1cc(F)c(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)sc3c2)c(F)c1
InChIInChI=1S/C30H17F10NO2S/c1-14-8-19(31)18(20(32)9-14)5-2-15-3-6-24-26(10-15)44-28(41-24)29(36,37)42-17-12-22(34)27(23(35)13-17)16-4-7-25(21(33)11-16)43-30(38,39)40/h3-4,6-13H,2,5H2,1H3
InChIKeyUKUKVKGTSOLKRG-UHFFFAOYSA-N
XLogP9.78
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.52
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole (CID 146335045) is 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole is Cc1cc(F)c(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)sc3c2)c(F)c1.
What is the InChIKey of 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is UKUKVKGTSOLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F10NO2S/c1-14-8-19(31)18(20(32)9-14)5-2-15-3-6-24-26(10-15)44-28(41-24)29(36,37)42-17-12-22(34)27(23(35)13-17)16-4-7-25(21(33)11-16)43-30(38,39)40/h3-4,6-13H,2,5H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole?
2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 645.52 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146335045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).