4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C28H24N2O7S — CID 126190611

About 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126190611) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126190611
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cccc(N2C(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C(=O)NC2=S)c1
• InChI: InChI=1S/C28H24N2O7S/c1-3-36-21-8-5-7-20(15-21)30-26(32)22(25(31)29-28(30)38)14-19-6-4-9-23(35-2)24(19)37-16-17-10-12-18(13-11-17)27(33)34/h4-15H,3,16H2,1-2H3,(H,33,34)(H,29,31,38)/b22-14+
• InChIKey: KQQVBMROQBCLBS-HYARGMPZSA-N
• XLogP: 4.20
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.20
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 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126190611) is 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1cccc(N2C(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C(=O)NC2=S)c1.

What is the InChIKey of 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is KQQVBMROQBCLBS-HYARGMPZSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-3-36-21-8-5-7-20(15-21)30-26(32)22(25(31)29-28(30)38)14-19-6-4-9-23(35-2)24(19)37-16-17-10-12-18(13-11-17)27(33)34/h4-15H,3,16H2,1-2H3,(H,33,34)(H,29,31,38)/b22-14+.

What are the key properties of 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 532.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126190611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).