2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole

C18H13F6NOS — CID 162140896

IUPAC2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCOc1cc(Cc2nc3ccc(C(F)(F)F)cc3s2)c(C(F)(F)F)cc1C
InChIInChI=1S/C18H13F6NOS/c1-9-5-12(18(22,23)24)10(6-14(9)26-2)7-16-25-13-4-3-11(17(19,20)21)8-15(13)27-16/h3-6,8H,7H2,1-2H3
InChIKeyZXIQPJNPOOXGTG-UHFFFAOYSA-N
MW405.36 g/mol
LogP6.24
Rot. Bonds3

About 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 162140896) has the molecular formula C18H13F6NOS and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID162140896
Molecular FormulaC18H13F6NOS
Molecular Weight405.36 g/mol
Exact Mass405.06
IUPAC Name2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCOc1cc(Cc2nc3ccc(C(F)(F)F)cc3s2)c(C(F)(F)F)cc1C
InChIInChI=1S/C18H13F6NOS/c1-9-5-12(18(22,23)24)10(6-14(9)26-2)7-16-25-13-4-3-11(17(19,20)21)8-15(13)27-16/h3-6,8H,7H2,1-2H3
InChIKeyZXIQPJNPOOXGTG-UHFFFAOYSA-N
XLogP6.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethyl-4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)benzene
CID 143655992
1-piperidin-1-yl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanone
CID 163319853
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
6-methoxy-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
CID 57312880
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 10411141
N-benzhydryl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-amine
CID 175425304
1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one
CID 159648220
2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 58342050
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 162140896) is 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole is COc1cc(Cc2nc3ccc(C(F)(F)F)cc3s2)c(C(F)(F)F)cc1C.
What is the InChIKey of 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is ZXIQPJNPOOXGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NOS/c1-9-5-12(18(22,23)24)10(6-14(9)26-2)7-16-25-13-4-3-11(17(19,20)21)8-15(13)27-16/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole?
2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 405.36 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 162140896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).