phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H33BrN2O6S — CID 3457568

About phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3457568) has the molecular formula C38H33BrN2O6S and a molecular weight of 725.66 g/mol. Its IUPAC name is phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3457568
• Molecular Formula: C38H33BrN2O6S
• Molecular Weight: 725.66 g/mol
• Exact Mass: 724.12
• IUPAC Name: phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Oc2ccccc2)=C(C)N=3)cc(Br)c1OCCOc1ccccc1C
• InChI: InChI=1S/C38H33BrN2O6S/c1-4-44-31-22-26(21-29(39)35(31)46-20-19-45-30-18-12-11-13-24(30)2)23-32-36(42)41-34(27-14-7-5-8-15-27)33(25(3)40-38(41)48-32)37(43)47-28-16-9-6-10-17-28/h5-18,21-23,34H,4,19-20H2,1-3H3
• InChIKey: XLCQUHDSVROVNL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.66
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3457568) is phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Oc2ccccc2)=C(C)N=3)cc(Br)c1OCCOc1ccccc1C.

What is the InChIKey of phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XLCQUHDSVROVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BrN2O6S/c1-4-44-31-22-26(21-29(39)35(31)46-20-19-45-30-18-12-11-13-24(30)2)23-32-36(42)41-34(27-14-7-5-8-15-27)33(25(3)40-38(41)48-32)37(43)47-28-16-9-6-10-17-28/h5-18,21-23,34H,4,19-20H2,1-3H3.

What are the key properties of phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 725.66 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3457568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).