ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H37N3O6S — CID 126047182

About ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047182) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047182
• Molecular Formula: C34H37N3O6S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.24
• IUPAC Name: ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(-c4ccc(OC)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H37N3O6S/c1-9-42-33(39)30-21(5)35-34-37(31(30)23-10-15-27(43-19(2)3)28(17-23)41-8)32(38)29(44-34)18-24-16-20(4)36(22(24)6)25-11-13-26(40-7)14-12-25/h10-19,31H,9H2,1-8H3/b29-18-/t31-/m1/s1
• InChIKey: YNTHCTZBVSTLFS-IMUCPKNRSA-N
• XLogP: 5.01
• TPSA: 93.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	5.01
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 (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047182) is ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(-c4ccc(OC)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YNTHCTZBVSTLFS-IMUCPKNRSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-9-42-33(39)30-21(5)35-34-37(31(30)23-10-15-27(43-19(2)3)28(17-23)41-8)32(38)29(44-34)18-24-16-20(4)36(22(24)6)25-11-13-26(40-7)14-12-25/h10-19,31H,9H2,1-8H3/b29-18-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 615.75 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).