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

C24H15ClN2O4S2 — CID 3943874

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

3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3943874) has the molecular formula C24H15ClN2O4S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 3943874
• Molecular Formula: C24H15ClN2O4S2
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.02
• IUPAC Name: 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccccc1Sc1ccc(Cl)cc1
• InChI: InChI=1S/C24H15ClN2O4S2/c25-16-8-10-18(11-9-16)33-20-7-2-1-4-14(20)13-19-21(28)26-24(32)27(22(19)29)17-6-3-5-15(12-17)23(30)31/h1-13H,(H,30,31)(H,26,28,32)
• InChIKey: YCBQLQNFFURTAU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3943874) is 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccccc1Sc1ccc(Cl)cc1.

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

The InChIKey is YCBQLQNFFURTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O4S2/c25-16-8-10-18(11-9-16)33-20-7-2-1-4-14(20)13-19-21(28)26-24(32)27(22(19)29)17-6-3-5-15(12-17)23(30)31/h1-13H,(H,30,31)(H,26,28,32).

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

3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 494.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3943874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).