1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one

C20H14F5N3OS — CID 59099185

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H14F5N3OS/c1-11-4-5-13(12(2)8-11)10-28-15(17-27-6-7-30-17)9-14(16(26-3)18(28)29)19(21,22)20(23,24)25/h4-9H,10H2,1-2H3
InChIKeyVEHRDYOJFXZCKN-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.84
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one

1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one (PubChem CID 59099185) has the molecular formula C20H14F5N3OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
PubChem CID59099185
Molecular FormulaC20H14F5N3OS
Molecular Weight439.41 g/mol
Exact Mass439.08
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H14F5N3OS/c1-11-4-5-13(12(2)8-11)10-28-15(17-27-6-7-30-17)9-14(16(26-3)18(28)29)19(21,22)20(23,24)25/h4-9H,10H2,1-2H3
InChIKeyVEHRDYOJFXZCKN-UHFFFAOYSA-N
XLogP5.84
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one (CID 59099185) is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The InChIKey is VEHRDYOJFXZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3OS/c1-11-4-5-13(12(2)8-11)10-28-15(17-27-6-7-30-17)9-14(16(26-3)18(28)29)19(21,22)20(23,24)25/h4-9H,10H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one has a molecular weight of 439.41 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one is sourced from PubChem (CID 59099185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).