ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H35N3O7S — CID 124557544

About ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557544) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557544
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C34H35N3O7S/c1-8-43-27-17-22(13-14-26(27)41-6)30-29(33(40)44-9-2)20(4)35-34-37(30)31(38)28(45-34)18-24-15-19(3)36(21(24)5)25-12-10-11-23(16-25)32(39)42-7/h10-18,30H,8-9H2,1-7H3/b28-18+/t30-/m0/s1
• InChIKey: VGQBZFRQIMBYIW-JLHDDXNDSA-N
• XLogP: 4.40
• TPSA: 110.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557544) is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is VGQBZFRQIMBYIW-JLHDDXNDSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-8-43-27-17-22(13-14-26(27)41-6)30-29(33(40)44-9-2)20(4)35-34-37(30)31(38)28(45-34)18-24-15-19(3)36(21(24)5)25-12-10-11-23(16-25)32(39)42-7/h10-18,30H,8-9H2,1-7H3/b28-18+/t30-/m0/s1.

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

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).