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

C18H12F3N3OS — CID 59099356

IUPAC3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2csc(C)n2)c1=O
InChIInChI=1S/C18H12F3N3OS/c1-11-23-13(10-26-11)9-24-15(12-6-4-3-5-7-12)8-14(18(19,20)21)16(22-2)17(24)25/h3-8,10H,9H2,1H3
InChIKeyUVYYJFCSBRCUDT-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.90
Rot. Bonds3

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

3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099356) has the molecular formula C18H12F3N3OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099356
Molecular FormulaC18H12F3N3OS
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2csc(C)n2)c1=O
InChIInChI=1S/C18H12F3N3OS/c1-11-23-13(10-26-11)9-24-15(12-6-4-3-5-7-12)8-14(18(19,20)21)16(22-2)17(24)25/h3-8,10H,9H2,1H3
InChIKeyUVYYJFCSBRCUDT-UHFFFAOYSA-N
XLogP4.90
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.90
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-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099356) is 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2csc(C)n2)c1=O.
What is the InChIKey of 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is UVYYJFCSBRCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS/c1-11-23-13(10-26-11)9-24-15(12-6-4-3-5-7-12)8-14(18(19,20)21)16(22-2)17(24)25/h3-8,10H,9H2,1H3.
What are the key properties of 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 375.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).