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

C31H29N3O9S — CID 126025677

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025677) has the molecular formula C31H29N3O9S and a molecular weight of 619.65 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126025677
• Molecular Formula: C31H29N3O9S
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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-])cc4)o3)c(=O)n21
• InChI: InChI=1S/C31H29N3O9S/c1-5-41-28-22(7-6-8-24(28)40-4)27-26(30(36)42-16-15-39-3)18(2)32-31-33(27)29(35)25(44-31)17-21-13-14-23(43-21)19-9-11-20(12-10-19)34(37)38/h6-14,17,27H,5,15-16H2,1-4H3/b25-17+/t27-/m0/s1
• InChIKey: VRHKYCHWJPHJHT-CSJROMOCSA-N
• XLogP: 4.00
• TPSA: 144.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	4.00
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,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025677) is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(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-])cc4)o3)c(=O)n21.

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

The InChIKey is VRHKYCHWJPHJHT-CSJROMOCSA-N. The full InChI is InChI=1S/C31H29N3O9S/c1-5-41-28-22(7-6-8-24(28)40-4)27-26(30(36)42-16-15-39-3)18(2)32-31-33(27)29(35)25(44-31)17-21-13-14-23(43-21)19-9-11-20(12-10-19)34(37)38/h6-14,17,27H,5,15-16H2,1-4H3/b25-17+/t27-/m0/s1.

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.65 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).