1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one

C17H15N3O2S — CID 121232369

IUPAC1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one
SMILESCN1C(=O)C(Cc2ccc(=O)n(Cc3ccccc3)c2)=NC1=S
InChIInChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyPXBDVPRJGOMETG-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.64
Rot. Bonds4

About 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one

1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one (PubChem CID 121232369) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one
PubChem CID121232369
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one
SMILESCN1C(=O)C(Cc2ccc(=O)n(Cc3ccccc3)c2)=NC1=S
InChIInChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyPXBDVPRJGOMETG-UHFFFAOYSA-N
XLogP1.64
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one?
The IUPAC name of 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one (CID 121232369) is 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one.
What is the SMILES notation for 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one?
The canonical SMILES for 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one is CN1C(=O)C(Cc2ccc(=O)n(Cc3ccccc3)c2)=NC1=S.
What is the InChIKey of 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one?
The InChIKey is PXBDVPRJGOMETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one?
1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one has a molecular weight of 325.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(1-methyl-5-oxo-2-sulfanylideneimidazol-4-yl)methyl]pyridin-2-one is sourced from PubChem (CID 121232369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).