ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O8S — CID 4564009

About ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4564009) has the molecular formula C31H28N2O8S and a molecular weight of 588.64 g/mol. Its IUPAC name is ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4564009
• Molecular Formula: C31H28N2O8S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.16
• IUPAC Name: ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(=O)c4ccco4)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C31H28N2O8S/c1-5-38-24-16-19(9-14-22(24)41-29(35)23-8-7-15-40-23)17-25-28(34)33-27(20-10-12-21(37-4)13-11-20)26(30(36)39-6-2)18(3)32-31(33)42-25/h7-17,27H,5-6H2,1-4H3
• InChIKey: JTSLXNTWDANSAI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 118.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4564009) is ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(=O)c4ccco4)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JTSLXNTWDANSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O8S/c1-5-38-24-16-19(9-14-22(24)41-29(35)23-8-7-15-40-23)17-25-28(34)33-27(20-10-12-21(37-4)13-11-20)26(30(36)39-6-2)18(3)32-31(33)42-25/h7-17,27H,5-6H2,1-4H3.

What are the key properties of ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-ethoxy-4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4564009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).