1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

C21H18F3N3OS — CID 59099411

IUPAC1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2nc(CC)sc2C)c1=O
InChIInChI=1S/C21H18F3N3OS/c1-5-18-26-16(13(3)29-18)11-27-17(14-8-6-7-12(2)9-14)10-15(21(22,23)24)19(25-4)20(27)28/h6-10H,5,11H2,1-3H3
InChIKeyIOMQCBPZPQPVKZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.77
Rot. Bonds4

About 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099411) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099411
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2nc(CC)sc2C)c1=O
InChIInChI=1S/C21H18F3N3OS/c1-5-18-26-16(13(3)29-18)11-27-17(14-8-6-7-12(2)9-14)10-15(21(22,23)24)19(25-4)20(27)28/h6-10H,5,11H2,1-3H3
InChIKeyIOMQCBPZPQPVKZ-UHFFFAOYSA-N
XLogP5.77
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099358
1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099435
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
CID 88910373
6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726752
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099348
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105
1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 59099176
6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340270
buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
CID 160887978

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099411) is 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2nc(CC)sc2C)c1=O.
What is the InChIKey of 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is IOMQCBPZPQPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-5-18-26-16(13(3)29-18)11-27-17(14-8-6-7-12(2)9-14)10-15(21(22,23)24)19(25-4)20(27)28/h6-10H,5,11H2,1-3H3.
What are the key properties of 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 417.46 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).