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

C32H31N3O6S — CID 98225225

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

ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98225225) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98225225
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-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]1c1ccccc1OC
• InChI: InChI=1S/C32H31N3O6S/c1-7-41-31(38)27-19(3)33-32-35(28(27)24-13-8-9-14-25(24)39-5)29(36)26(42-32)17-22-15-18(2)34(20(22)4)23-12-10-11-21(16-23)30(37)40-6/h8-17,28H,7H2,1-6H3/b26-17+/t28-/m0/s1
• InChIKey: LHSFACLXDMIUHY-RGFRMHDHSA-N
• XLogP: 4.00
• TPSA: 101.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98225225) is ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-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]1c1ccccc1OC.

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

The InChIKey is LHSFACLXDMIUHY-RGFRMHDHSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-7-41-31(38)27-19(3)33-32-35(28(27)24-13-8-9-14-25(24)39-5)29(36)26(42-32)17-22-15-18(2)34(20(22)4)23-12-10-11-21(16-23)30(37)40-6/h8-17,28H,7H2,1-6H3/b26-17+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98225225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).