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

C35H36N2O7S — CID 129442901

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

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442901) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442901
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• IUPAC Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCCOc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H36N2O7S/c1-7-42-34(39)31-23(4)36-35-37(32(31)25-13-15-28(40-5)29(19-25)41-6)33(38)30(45-35)20-24-10-8-9-11-27(24)44-17-16-43-26-14-12-21(2)22(3)18-26/h8-15,18-20,32H,7,16-17H2,1-6H3/t32-/m0/s1
• InChIKey: JUDNDYRMSSTWLX-YTTGMZPUSA-N
• XLogP: 4.89
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.89
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 ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442901) is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCCOc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is JUDNDYRMSSTWLX-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-7-42-34(39)31-23(4)36-35-37(32(31)25-13-15-28(40-5)29(19-25)41-6)33(38)30(45-35)20-24-10-8-9-11-27(24)44-17-16-43-26-14-12-21(2)22(3)18-26/h8-15,18-20,32H,7,16-17H2,1-6H3/t32-/m0/s1.

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

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.75 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).