2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole

C30H18F9NO2S — CID 146335479

IUPAC2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole
SMILESC=CC1CCC(c2ccc3nc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)sc3c2)OC1
InChIInChI=1S/C30H18F9NO2S/c1-2-15-3-7-24(41-14-15)17-5-6-23-25(11-17)43-26(40-23)8-4-16-9-19(31)28(20(32)10-16)30(38,39)42-18-12-21(33)27(22(34)13-18)29(35,36)37/h2,5-6,9-13,15,24H,1,3,7,14H2
InChIKeyYZKDNFAYZOCILI-UHFFFAOYSA-N
MW627.53 g/mol
LogP9.05
Rot. Bonds5

About 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole

2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole (PubChem CID 146335479) has the molecular formula C30H18F9NO2S and a molecular weight of 627.53 g/mol. Its IUPAC name is 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole
PubChem CID146335479
Molecular FormulaC30H18F9NO2S
Molecular Weight627.53 g/mol
Exact Mass627.09
IUPAC Name2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole
SMILESC=CC1CCC(c2ccc3nc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)sc3c2)OC1
InChIInChI=1S/C30H18F9NO2S/c1-2-15-3-7-24(41-14-15)17-5-6-23-25(11-17)43-26(40-23)8-4-16-9-19(31)28(20(32)10-16)30(38,39)42-18-12-21(33)27(22(34)13-18)29(35,36)37/h2,5-6,9-13,15,24H,1,3,7,14H2
InChIKeyYZKDNFAYZOCILI-UHFFFAOYSA-N
XLogP9.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.53
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole
CID 146335248
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole
CID 146335055
5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037405
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577184
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine
CID 146335474
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
5-but-3-enyl-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037578
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole (CID 146335479) is 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole is C=CC1CCC(c2ccc3nc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)sc3c2)OC1.
What is the InChIKey of 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole?
The InChIKey is YZKDNFAYZOCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F9NO2S/c1-2-15-3-7-24(41-14-15)17-5-6-23-25(11-17)43-26(40-23)8-4-16-9-19(31)28(20(32)10-16)30(38,39)42-18-12-21(33)27(22(34)13-18)29(35,36)37/h2,5-6,9-13,15,24H,1,3,7,14H2.
What are the key properties of 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole?
2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole has a molecular weight of 627.53 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-6-(5-ethenyloxan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 146335479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).