prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H34N4O7S — CID 6297524

About prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6297524) has the molecular formula C39H34N4O7S and a molecular weight of 702.79 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6297524
• Molecular Formula: C39H34N4O7S
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.21
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC=C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C39H34N4O7S/c1-6-19-48-30-16-13-26(14-17-30)35-28(23-42(41-35)29-11-9-8-10-12-29)22-33-37(45)43-36(27-15-18-31(50-25(4)44)32(21-27)47-5)34(38(46)49-20-7-2)24(3)40-39(43)51-33/h6-18,21-23,36H,1-2,19-20H2,3-5H3/b33-22-
• InChIKey: RTJKMHCLUUPIAP-NVMPUMLXSA-N
• XLogP: 5.32
• TPSA: 123.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6297524) is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC=C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RTJKMHCLUUPIAP-NVMPUMLXSA-N. The full InChI is InChI=1S/C39H34N4O7S/c1-6-19-48-30-16-13-26(14-17-30)35-28(23-42(41-35)29-11-9-8-10-12-29)22-33-37(45)43-36(27-15-18-31(50-25(4)44)32(21-27)47-5)34(38(46)49-20-7-2)24(3)40-39(43)51-33/h6-18,21-23,36H,1-2,19-20H2,3-5H3/b33-22-.

What are the key properties of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 702.79 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6297524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).