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

C25H18F3N3OS — CID 59099435

IUPAC1-[(2-benzyl-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(Cc3ccccc3)n2)c1=O
InChIInChI=1S/C25H18F3N3OS/c1-16-7-6-10-18(11-16)21-13-20(25(26,27)28)23(29-2)24(32)31(21)14-19-15-33-22(30-19)12-17-8-4-3-5-9-17/h3-11,13,15H,12,14H2,1H3
InChIKeyPCYIUSYKUSKVBK-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.49
Rot. Bonds5

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

1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099435) has the molecular formula C25H18F3N3OS and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099435
Molecular FormulaC25H18F3N3OS
Molecular Weight465.50 g/mol
Exact Mass465.11
IUPAC Name1-[(2-benzyl-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(Cc3ccccc3)n2)c1=O
InChIInChI=1S/C25H18F3N3OS/c1-16-7-6-10-18(11-16)21-13-20(25(26,27)28)23(29-2)24(32)31(21)14-19-15-33-22(30-19)12-17-8-4-3-5-9-17/h3-11,13,15H,12,14H2,1H3
InChIKeyPCYIUSYKUSKVBK-UHFFFAOYSA-N
XLogP6.49
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.49
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-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099435) is 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-benzyl-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(Cc3ccccc3)n2)c1=O.
What is the InChIKey of 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PCYIUSYKUSKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3OS/c1-16-7-6-10-18(11-16)21-13-20(25(26,27)28)23(29-2)24(32)31(21)14-19-15-33-22(30-19)12-17-8-4-3-5-9-17/h3-11,13,15H,12,14H2,1H3.
What are the key properties of 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 465.50 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).