propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C22H19BrN2O5S — CID 126193781

About propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126193781) has the molecular formula C22H19BrN2O5S and a molecular weight of 503.37 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126193781
• Molecular Formula: C22H19BrN2O5S
• Molecular Weight: 503.37 g/mol
• Exact Mass: 502.02
• IUPAC Name: propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1
• InChI: InChI=1S/C22H19BrN2O5S/c1-13(2)30-19(26)12-29-17-8-6-14(7-9-17)10-18-20(27)24-22(31)25(21(18)28)16-5-3-4-15(23)11-16/h3-11,13H,12H2,1-2H3,(H,24,27,31)/b18-10+
• InChIKey: RPJMSWVCDNCTOH-VCHYOVAHSA-N
• XLogP: 3.61
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.37
LogP ≤ 5	3.61
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 propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 126193781) is propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1.

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

The InChIKey is RPJMSWVCDNCTOH-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H19BrN2O5S/c1-13(2)30-19(26)12-29-17-8-6-14(7-9-17)10-18-20(27)24-22(31)25(21(18)28)16-5-3-4-15(23)11-16/h3-11,13H,12H2,1-2H3,(H,24,27,31)/b18-10+.

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

propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 503.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126193781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).