5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C19H17N3O6S — CID 136718380

About 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 136718380) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 136718380
• Molecular Formula: C19H17N3O6S
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.08
• IUPAC Name: 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=N/c2ccc3c(c2)OCO3)c(O)n([C@H]2CCS(=O)(=O)C2)c(=O)c1C#N
• InChI: InChI=1S/C19H17N3O6S/c1-11-14(7-20)18(23)22(13-4-5-29(25,26)9-13)19(24)15(11)8-21-12-2-3-16-17(6-12)28-10-27-16/h2-3,6,8,13,24H,4-5,9-10H2,1H3/b21-8+/t13-/m0/s1
• InChIKey: YOKSABYKGUEBRG-OOMAIKSQSA-N
• XLogP: 1.57
• TPSA: 130.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 136718380) is 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc3c(c2)OCO3)c(O)n([C@H]2CCS(=O)(=O)C2)c(=O)c1C#N.

What is the InChIKey of 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is YOKSABYKGUEBRG-OOMAIKSQSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-11-14(7-20)18(23)22(13-4-5-29(25,26)9-13)19(24)15(11)8-21-12-2-3-16-17(6-12)28-10-27-16/h2-3,6,8,13,24H,4-5,9-10H2,1H3/b21-8+/t13-/m0/s1.

What are the key properties of 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 415.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136718380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).