2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid

C26H26N2O6S — CID 124549177

About 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid

2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid (PubChem CID 124549177) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
• PubChem CID: 124549177
• Molecular Formula: C26H26N2O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)O
• InChI: InChI=1S/C26H26N2O6S/c1-4-7-18-12-17(14-21(33-6-3)23(18)34-15-22(29)30)13-20-24(31)27-26(35)28(25(20)32)19-10-8-16(5-2)9-11-19/h4,8-14H,1,5-7,15H2,2-3H3,(H,29,30)(H,27,31,35)/b20-13+
• InChIKey: QLVDKHFTRWFXGC-DEDYPNTBSA-N
• XLogP: 3.67
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid (CID 124549177) is 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?

The InChIKey is QLVDKHFTRWFXGC-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-4-7-18-12-17(14-21(33-6-3)23(18)34-15-22(29)30)13-20-24(31)27-26(35)28(25(20)32)19-10-8-16(5-2)9-11-19/h4,8-14H,1,5-7,15H2,2-3H3,(H,29,30)(H,27,31,35)/b20-13+.

What are the key properties of 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?

2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 124549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).