3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C21H16N4O5S — CID 5021372

About 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 5021372) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 5021372
• Molecular Formula: C21H16N4O5S
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.08
• IUPAC Name: 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: Cn1c(=O)n(C)c2cc(C=C3C(=O)NC(=S)N(c4cccc(C(=O)O)c4)C3=O)ccc21
• InChI: InChI=1S/C21H16N4O5S/c1-23-15-7-6-11(9-16(15)24(2)21(23)30)8-14-17(26)22-20(31)25(18(14)27)13-5-3-4-12(10-13)19(28)29/h3-10H,1-2H3,(H,28,29)(H,22,26,31)
• InChIKey: OTQMCKASVOEMBZ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 5021372) is 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is Cn1c(=O)n(C)c2cc(C=C3C(=O)NC(=S)N(c4cccc(C(=O)O)c4)C3=O)ccc21.

What is the InChIKey of 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is OTQMCKASVOEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-23-15-7-6-11(9-16(15)24(2)21(23)30)8-14-17(26)22-20(31)25(18(14)27)13-5-3-4-12(10-13)19(28)29/h3-10H,1-2H3,(H,28,29)(H,22,26,31).

What are the key properties of 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 436.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 5021372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).