bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone

C35H24F6N4OS2 — CID 161166254

IUPACbis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1-c1c(Nc2ncc(C(=O)c3cnc(Nc4cccc(C(F)(F)F)c4-c4ccccc4C)s3)s2)cccc1C(F)(F)F
InChIInChI=1S/C35H24F6N4OS2/c1-19-9-3-5-11-21(19)29-23(34(36,37)38)13-7-15-25(29)44-32-42-17-27(47-32)31(46)28-18-43-33(48-28)45-26-16-8-14-24(35(39,40)41)30(26)22-12-6-4-10-20(22)2/h3-18H,1-2H3,(H,42,44)(H,43,45)
InChIKeyUQOQCGGAABYTDE-UHFFFAOYSA-N
MW694.73 g/mol
LogP11.31
Rot. Bonds8

About bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone

bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone (PubChem CID 161166254) has the molecular formula C35H24F6N4OS2 and a molecular weight of 694.73 g/mol. Its IUPAC name is bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Namebis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone
PubChem CID161166254
Molecular FormulaC35H24F6N4OS2
Molecular Weight694.73 g/mol
Exact Mass694.13
IUPAC Namebis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1-c1c(Nc2ncc(C(=O)c3cnc(Nc4cccc(C(F)(F)F)c4-c4ccccc4C)s3)s2)cccc1C(F)(F)F
InChIInChI=1S/C35H24F6N4OS2/c1-19-9-3-5-11-21(19)29-23(34(36,37)38)13-7-15-25(29)44-32-42-17-27(47-32)31(46)28-18-43-33(48-28)45-26-16-8-14-24(35(39,40)41)30(26)22-12-6-4-10-20(22)2/h3-18H,1-2H3,(H,42,44)(H,43,45)
InChIKeyUQOQCGGAABYTDE-UHFFFAOYSA-N
XLogP11.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone (CID 161166254) is bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone is Cc1ccccc1-c1c(Nc2ncc(C(=O)c3cnc(Nc4cccc(C(F)(F)F)c4-c4ccccc4C)s3)s2)cccc1C(F)(F)F.
What is the InChIKey of bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone?
The InChIKey is UQOQCGGAABYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N4OS2/c1-19-9-3-5-11-21(19)29-23(34(36,37)38)13-7-15-25(29)44-32-42-17-27(47-32)31(46)28-18-43-33(48-28)45-26-16-8-14-24(35(39,40)41)30(26)22-12-6-4-10-20(22)2/h3-18H,1-2H3,(H,42,44)(H,43,45).
What are the key properties of bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone?
bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone has a molecular weight of 694.73 g/mol, XLogP of 11.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-methylphenyl)-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 161166254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).