2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole

C36H20F6N2S — CID 163604971

IUPAC2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cnc4c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H20F6N2S/c37-35(38,39)29-16-27(17-30(19-29)36(40,41)42)22-7-5-21(6-8-22)25-13-14-26-15-28(20-43-32(26)18-25)23-9-11-24(12-10-23)34-44-31-3-1-2-4-33(31)45-34/h1-20H
InChIKeyHAYORDVBMUXIJU-UHFFFAOYSA-N
MW626.63 g/mol
LogP11.55
Rot. Bonds4

About 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole

2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole (PubChem CID 163604971) has the molecular formula C36H20F6N2S and a molecular weight of 626.63 g/mol. Its IUPAC name is 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole
PubChem CID163604971
Molecular FormulaC36H20F6N2S
Molecular Weight626.63 g/mol
Exact Mass626.13
IUPAC Name2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cnc4c3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H20F6N2S/c37-35(38,39)29-16-27(17-30(19-29)36(40,41)42)22-7-5-21(6-8-22)25-13-14-26-15-28(20-43-32(26)18-25)23-9-11-24(12-10-23)34-44-31-3-1-2-4-33(31)45-34/h1-20H
InChIKeyHAYORDVBMUXIJU-UHFFFAOYSA-N
XLogP11.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole (CID 163604971) is 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole is FC(F)(F)c1cc(-c2ccc(-c3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cnc4c3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole?
The InChIKey is HAYORDVBMUXIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F6N2S/c37-35(38,39)29-16-27(17-30(19-29)36(40,41)42)22-7-5-21(6-8-22)25-13-14-26-15-28(20-43-32(26)18-25)23-9-11-24(12-10-23)34-44-31-3-1-2-4-33(31)45-34/h1-20H.
What are the key properties of 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole?
2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole has a molecular weight of 626.63 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]quinolin-3-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 163604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).