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

C29H31N3O4S — CID 126062915

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126062915) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126062915
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-5-36-28(34)25-19(3)30-29-32(26(25)20-9-12-23(35-4)13-10-20)27(33)24(37-29)17-21-8-11-22(16-18(21)2)31-14-6-7-15-31/h8-13,16-17,26H,5-7,14-15H2,1-4H3/b24-17+/t26-/m0/s1
• InChIKey: RRLWYHUZCHHGGB-ASSGYOTOSA-N
• XLogP: 3.72
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126062915) is ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is RRLWYHUZCHHGGB-ASSGYOTOSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-5-36-28(34)25-19(3)30-29-32(26(25)20-9-12-23(35-4)13-10-20)27(33)24(37-29)17-21-8-11-22(16-18(21)2)31-14-6-7-15-31/h8-13,16-17,26H,5-7,14-15H2,1-4H3/b24-17+/t26-/m0/s1.

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126062915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).