methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C20H13BrClFN2O5S — CID 124532768

About methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 124532768) has the molecular formula C20H13BrClFN2O5S and a molecular weight of 527.76 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 124532768
• Molecular Formula: C20H13BrClFN2O5S
• Molecular Weight: 527.76 g/mol
• Exact Mass: 525.94
• IUPAC Name: methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br
• InChI: InChI=1S/C20H13BrClFN2O5S/c1-29-16(26)9-30-17-12(21)7-10(8-13(17)22)6-11-18(27)24-20(31)25(19(11)28)15-5-3-2-4-14(15)23/h2-8H,9H2,1H3,(H,24,27,31)/b11-6+
• InChIKey: DRIXYJVJUSZXPZ-IZZDOVSWSA-N
• XLogP: 3.62
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 124532768) is methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br.

What is the InChIKey of methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is DRIXYJVJUSZXPZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H13BrClFN2O5S/c1-29-16(26)9-30-17-12(21)7-10(8-13(17)22)6-11-18(27)24-20(31)25(19(11)28)15-5-3-2-4-14(15)23/h2-8H,9H2,1H3,(H,24,27,31)/b11-6+.

What are the key properties of methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 527.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124532768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).