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

C21H18F3N3OS — CID 59099407

IUPAC3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2csc(CCC)n2)c1=O
InChIInChI=1S/C21H18F3N3OS/c1-4-6-18-26-15(12-29-18)11-27-17(14-8-5-7-13(2)9-14)10-16(21(22,23)24)19(25-3)20(27)28/h5,7-10,12H,4,6,11H2,1-2H3
InChIKeyNYDYTUAHKDLJJZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.85
Rot. Bonds5

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

3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099407) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099407
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2csc(CCC)n2)c1=O
InChIInChI=1S/C21H18F3N3OS/c1-4-6-18-26-15(12-29-18)11-27-17(14-8-5-7-13(2)9-14)10-16(21(22,23)24)19(25-3)20(27)28/h5,7-10,12H,4,6,11H2,1-2H3
InChIKeyNYDYTUAHKDLJJZ-UHFFFAOYSA-N
XLogP5.85
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one (CID 59099407) is 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2csc(CCC)n2)c1=O.
What is the InChIKey of 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is NYDYTUAHKDLJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-4-6-18-26-15(12-29-18)11-27-17(14-8-5-7-13(2)9-14)10-16(21(22,23)24)19(25-3)20(27)28/h5,7-10,12H,4,6,11H2,1-2H3.
What are the key properties of 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 417.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-(3-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).