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

C19H13IN2O5S — CID 3579926

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

3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3579926) has the molecular formula C19H13IN2O5S and a molecular weight of 508.29 g/mol. Its IUPAC name is 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 3579926
• Molecular Formula: C19H13IN2O5S
• Molecular Weight: 508.29 g/mol
• Exact Mass: 507.96
• IUPAC Name: 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1I
• InChI: InChI=1S/C19H13IN2O5S/c1-27-15-6-5-10(8-14(15)20)7-13-16(23)21-19(28)22(17(13)24)12-4-2-3-11(9-12)18(25)26/h2-9H,1H3,(H,25,26)(H,21,23,28)
• InChIKey: PWDXGKRHQRKKFK-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.29
LogP ≤ 5	2.83
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': 'iodine', '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-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3579926) is 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1I.

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

The InChIKey is PWDXGKRHQRKKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN2O5S/c1-27-15-6-5-10(8-14(15)20)7-13-16(23)21-19(28)22(17(13)24)12-4-2-3-11(9-12)18(25)26/h2-9H,1H3,(H,25,26)(H,21,23,28).

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

3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 508.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).