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

C20H16F3N3OS — CID 59099268

IUPAC1-[(2-ethyl-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(Cc2csc(CC)n2)c1=O
InChIInChI=1S/C20H16F3N3OS/c1-4-17-25-14(11-28-17)10-26-16(13-7-5-6-12(2)8-13)9-15(20(21,22)23)18(24-3)19(26)27/h5-9,11H,4,10H2,1-2H3
InChIKeyKUQURKRKYQSBJP-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.46
Rot. Bonds4

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099268) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099268
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name1-[(2-ethyl-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(Cc2csc(CC)n2)c1=O
InChIInChI=1S/C20H16F3N3OS/c1-4-17-25-14(11-28-17)10-26-16(13-7-5-6-12(2)8-13)9-15(20(21,22)23)18(24-3)19(26)27/h5-9,11H,4,10H2,1-2H3
InChIKeyKUQURKRKYQSBJP-UHFFFAOYSA-N
XLogP5.46
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.46
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 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099268) is 1-[(2-ethyl-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-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-ethyl-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(Cc2csc(CC)n2)c1=O.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is KUQURKRKYQSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-4-17-25-14(11-28-17)10-26-16(13-7-5-6-12(2)8-13)9-15(20(21,22)23)18(24-3)19(26)27/h5-9,11H,4,10H2,1-2H3.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 403.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).