prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H36N4O6S — CID 5209533

About prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5209533) has the molecular formula C39H36N4O6S and a molecular weight of 688.81 g/mol. Its IUPAC name is prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5209533
• Molecular Formula: C39H36N4O6S
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.24
• IUPAC Name: prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCCC)c(C)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C39H36N4O6S/c1-6-19-48-31-18-17-28(21-24(31)3)34-29(23-42(41-34)30-11-9-8-10-12-30)22-32-36(44)43-35(26-13-15-27(16-14-26)37(45)47-5)33(38(46)49-20-7-2)25(4)40-39(43)50-32/h7-18,21-23,35H,2,6,19-20H2,1,3-5H3
• InChIKey: PEHGHGHDVJTWJM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5209533) is prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCCC)c(C)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PEHGHGHDVJTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O6S/c1-6-19-48-31-18-17-28(21-24(31)3)34-29(23-42(41-34)30-11-9-8-10-12-30)22-32-36(44)43-35(26-13-15-27(16-14-26)37(45)47-5)33(38(46)49-20-7-2)25(4)40-39(43)50-32/h7-18,21-23,35H,2,6,19-20H2,1,3-5H3.

What are the key properties of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 688.81 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5209533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).