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

C33H32N2O6S — CID 3308207

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

ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3308207) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3308207
• Molecular Formula: C33H32N2O6S
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.20
• IUPAC Name: ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCCOc4ccc(C)cc4)c3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H32N2O6S/c1-5-39-32(37)29-22(3)34-33-35(30(29)24-11-15-25(38-4)16-12-24)31(36)28(42-33)20-23-7-6-8-27(19-23)41-18-17-40-26-13-9-21(2)10-14-26/h6-16,19-20,30H,5,17-18H2,1-4H3
• InChIKey: CKKMXUXHPUSIBR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3308207) is ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCCOc4ccc(C)cc4)c3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is CKKMXUXHPUSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S/c1-5-39-32(37)29-22(3)34-33-35(30(29)24-11-15-25(38-4)16-12-24)31(36)28(42-33)20-23-7-6-8-27(19-23)41-18-17-40-26-13-9-21(2)10-14-26/h6-16,19-20,30H,5,17-18H2,1-4H3.

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

ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.69 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3308207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).