2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O9S — CID 126025699

About 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025699) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126025699
• Molecular Formula: C32H31N3O9S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n21
• InChI: InChI=1S/C32H31N3O9S/c1-6-42-29-23(8-7-9-25(29)41-5)28-27(31(37)43-15-14-40-4)19(3)33-32-34(28)30(36)26(45-32)17-21-11-13-24(44-21)22-12-10-20(35(38)39)16-18(22)2/h7-13,16-17,28H,6,14-15H2,1-5H3/b26-17+/t28-/m1/s1
• InChIKey: VVDBGYZWTYBHDL-XQNWCSQWSA-N
• XLogP: 4.31
• TPSA: 144.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025699) is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n21.

What is the InChIKey of 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VVDBGYZWTYBHDL-XQNWCSQWSA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-6-42-29-23(8-7-9-25(29)41-5)28-27(31(37)43-15-14-40-4)19(3)33-32-34(28)30(36)26(45-32)17-21-11-13-24(44-21)22-12-10-20(35(38)39)16-18(22)2/h7-13,16-17,28H,6,14-15H2,1-5H3/b26-17+/t28-/m1/s1.

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

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).