ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H36N2O9S — CID 99686685

About ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99686685) has the molecular formula C33H36N2O9S and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99686685
• Molecular Formula: C33H36N2O9S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC
• InChI: InChI=1S/C33H36N2O9S/c1-7-15-43-23-14-12-22(18-26(23)41-9-3)30-29(32(38)42-10-4)20(5)34-33-35(30)31(37)27(45-33)17-21-11-13-24(25(16-21)40-8-2)44-19-28(36)39-6/h7,11-14,16-18,30H,1,8-10,15,19H2,2-6H3/b27-17+/t30-/m0/s1
• InChIKey: NZFDNINOZMCOCV-CCLVUABDSA-N
• XLogP: 3.71
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99686685) is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC.

What is the InChIKey of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NZFDNINOZMCOCV-CCLVUABDSA-N. The full InChI is InChI=1S/C33H36N2O9S/c1-7-15-43-23-14-12-22(18-26(23)41-9-3)30-29(32(38)42-10-4)20(5)34-33-35(30)31(37)27(45-33)17-21-11-13-24(25(16-21)40-8-2)44-19-28(36)39-6/h7,11-14,16-18,30H,1,8-10,15,19H2,2-6H3/b27-17+/t30-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 3.71, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99686685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).