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

C27H20BrN3O7S — CID 3601318

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

3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3601318) has the molecular formula C27H20BrN3O7S and a molecular weight of 610.44 g/mol. Its IUPAC name is 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 3601318
• Molecular Formula: C27H20BrN3O7S
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.02
• IUPAC Name: 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: COc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H20BrN3O7S/c1-37-21-12-15(11-20(28)23(21)38-14-22(32)29-17-7-3-2-4-8-17)10-19-24(33)30-27(39)31(25(19)34)18-9-5-6-16(13-18)26(35)36/h2-13H,14H2,1H3,(H,29,32)(H,35,36)(H,30,33,39)
• InChIKey: DKOVCJJMDMQOFY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3601318) is 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is COc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is DKOVCJJMDMQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O7S/c1-37-21-12-15(11-20(28)23(21)38-14-22(32)29-17-7-3-2-4-8-17)10-19-24(33)30-27(39)31(25(19)34)18-9-5-6-16(13-18)26(35)36/h2-13H,14H2,1H3,(H,29,32)(H,35,36)(H,30,33,39).

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

3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 610.44 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3601318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).