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

C28H29BrN2O7S — CID 4029659

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

2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4029659) has the molecular formula C28H29BrN2O7S and a molecular weight of 617.52 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4029659
• Molecular Formula: C28H29BrN2O7S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.09
• IUPAC Name: 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2OC)C(C(=O)OCCOC)=C(C)N=3)cc(Br)c1OC
• InChI: InChI=1S/C28H29BrN2O7S/c1-6-37-21-14-17(13-19(29)25(21)36-5)15-22-26(32)31-24(18-9-7-8-10-20(18)35-4)23(16(2)30-28(31)39-22)27(33)38-12-11-34-3/h7-10,13-15,24H,6,11-12H2,1-5H3
• InChIKey: GACJWONZLVTHAN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4029659) is 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2OC)C(C(=O)OCCOC)=C(C)N=3)cc(Br)c1OC.

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

The InChIKey is GACJWONZLVTHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O7S/c1-6-37-21-14-17(13-19(29)25(21)36-5)15-22-26(32)31-24(18-9-7-8-10-20(18)35-4)23(16(2)30-28(31)39-22)27(33)38-12-11-34-3/h7-10,13-15,24H,6,11-12H2,1-5H3.

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

2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.52 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4029659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).