ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30N2O8S — CID 124543322

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543322) has the molecular formula C33H30N2O8S and a molecular weight of 614.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543322
• Molecular Formula: C33H30N2O8S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.17
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C33H30N2O8S/c1-6-42-32(38)28-19(2)34-33-35(29(28)25-18-24(40-4)15-16-26(25)41-5)30(36)27(44-33)17-20-7-11-23(12-8-20)43-31(37)21-9-13-22(39-3)14-10-21/h7-18,29H,6H2,1-5H3/b27-17-/t29-/m0/s1
• InChIKey: OPFUDCGTUIIINO-PKYOQBLNSA-N
• XLogP: 4.04
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.04
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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543322) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OPFUDCGTUIIINO-PKYOQBLNSA-N. The full InChI is InChI=1S/C33H30N2O8S/c1-6-42-32(38)28-19(2)34-33-35(29(28)25-18-24(40-4)15-16-26(25)41-5)30(36)27(44-33)17-20-7-11-23(12-8-20)43-31(37)21-9-13-22(39-3)14-10-21/h7-18,29H,6H2,1-5H3/b27-17-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).