2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C27H23F3N6OS — CID 58366536

IUPAC2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc(-c2cn(-c3cc(CC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H23F3N6OS/c1-4-26-31-12-25(38-26)22-14-36(34-33-22)23-7-18(6-5-16(23)2)8-24(37)19-9-20(27(28,29)30)11-21(10-19)35-13-17(3)32-15-35/h5-7,9-15H,4,8H2,1-3H3
InChIKeyJZCKBSMOOGIICS-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.20
Rot. Bonds7

About 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366536) has the molecular formula C27H23F3N6OS and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366536
Molecular FormulaC27H23F3N6OS
Molecular Weight536.58 g/mol
Exact Mass536.16
IUPAC Name2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ncc(-c2cn(-c3cc(CC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H23F3N6OS/c1-4-26-31-12-25(38-26)22-14-36(34-33-22)23-7-18(6-5-16(23)2)8-24(37)19-9-20(27(28,29)30)11-21(10-19)35-13-17(3)32-15-35/h5-7,9-15H,4,8H2,1-3H3
InChIKeyJZCKBSMOOGIICS-UHFFFAOYSA-N
XLogP6.20
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
N-[1,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-imidazol-5-yl]-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392852
[1-(4-Fluorophenyl)triazol-4-yl]-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methanone
CID 155531308
(6-Phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 155567812
(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 155817077
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide
CID 15945872
4-methyl-N-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide
CID 16063243
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169986
methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 25170187
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25170396
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366536) is 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is CCc1ncc(-c2cn(-c3cc(CC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JZCKBSMOOGIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6OS/c1-4-26-31-12-25(38-26)22-14-36(34-33-22)23-7-18(6-5-16(23)2)8-24(37)19-9-20(27(28,29)30)11-21(10-19)35-13-17(3)32-15-35/h5-7,9-15H,4,8H2,1-3H3.
What are the key properties of 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 536.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).