2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole

C25H13F6NS — CID 171056417

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc4ccccc4s3)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13F6NS/c26-24(27,28)15-11-14(12-16(13-15)25(29,30)31)17-9-10-20(19-6-2-1-5-18(17)19)23-32-21-7-3-4-8-22(21)33-23/h1-13H
InChIKeySNRWERAOTDQYAZ-UHFFFAOYSA-N
MW473.44 g/mol
LogP8.82
Rot. Bonds2

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole

2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole (PubChem CID 171056417) has the molecular formula C25H13F6NS and a molecular weight of 473.44 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
PubChem CID171056417
Molecular FormulaC25H13F6NS
Molecular Weight473.44 g/mol
Exact Mass473.07
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc4ccccc4s3)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13F6NS/c26-24(27,28)15-11-14(12-16(13-15)25(29,30)31)17-9-10-20(19-6-2-1-5-18(17)19)23-32-21-7-3-4-8-22(21)33-23/h1-13H
InChIKeySNRWERAOTDQYAZ-UHFFFAOYSA-N
XLogP8.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]-1,3-benzothiazole
CID 102581844
2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 69499454
N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
CID 168854826
2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850347
2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
CID 137078966
2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
CID 2336016

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole (CID 171056417) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole is FC(F)(F)c1cc(-c2ccc(-c3nc4ccccc4s3)c3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole?
The InChIKey is SNRWERAOTDQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F6NS/c26-24(27,28)15-11-14(12-16(13-15)25(29,30)31)17-9-10-20(19-6-2-1-5-18(17)19)23-32-21-7-3-4-8-22(21)33-23/h1-13H.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole?
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole has a molecular weight of 473.44 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171056417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).