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

C23H19BrN2O6S — CID 124533627

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

2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 124533627) has the molecular formula C23H19BrN2O6S and a molecular weight of 531.38 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
• PubChem CID: 124533627
• Molecular Formula: C23H19BrN2O6S
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.01
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O
• InChI: InChI=1S/C23H19BrN2O6S/c1-3-4-14-9-13(11-18(31-2)20(14)32-12-19(27)28)10-17-21(29)25-23(33)26(22(17)30)16-7-5-15(24)6-8-16/h3,5-11H,1,4,12H2,2H3,(H,27,28)(H,25,29,33)/b17-10+
• InChIKey: GFCIJPJPGMNBAI-LICLKQGHSA-N
• XLogP: 3.48
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	3.48
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-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (CID 124533627) is 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

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

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

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

The InChIKey is GFCIJPJPGMNBAI-LICLKQGHSA-N. The full InChI is InChI=1S/C23H19BrN2O6S/c1-3-4-14-9-13(11-18(31-2)20(14)32-12-19(27)28)10-17-21(29)25-23(33)26(22(17)30)16-7-5-15(24)6-8-16/h3,5-11H,1,4,12H2,2H3,(H,27,28)(H,25,29,33)/b17-10+.

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

2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 531.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 124533627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).