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

C28H22ClN3O7S — CID 5201022

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

3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 5201022) has the molecular formula C28H22ClN3O7S and a molecular weight of 580.02 g/mol. Its IUPAC name is 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]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-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 5201022
• Molecular Formula: C28H22ClN3O7S
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.09
• IUPAC Name: 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H22ClN3O7S/c1-2-38-22-13-16(12-21(29)24(22)39-15-23(33)30-18-8-4-3-5-9-18)11-20-25(34)31-28(40)32(26(20)35)19-10-6-7-17(14-19)27(36)37/h3-14H,2,15H2,1H3,(H,30,33)(H,36,37)(H,31,34,40)
• InChIKey: HCRANNPZAKQMKO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	4.29
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-chloro-5-ethoxyphenyl]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-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 5201022) is 3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]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-chloro-5-ethoxyphenyl]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-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is HCRANNPZAKQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O7S/c1-2-38-22-13-16(12-21(29)24(22)39-15-23(33)30-18-8-4-3-5-9-18)11-20-25(34)31-28(40)32(26(20)35)19-10-6-7-17(14-19)27(36)37/h3-14H,2,15H2,1H3,(H,30,33)(H,36,37)(H,31,34,40).

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

3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 580.02 g/mol, XLogP of 4.29, 9 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-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 5201022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).