2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H38N4O6S — CID 5209396

About 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5209396) has the molecular formula C39H38N4O6S and a molecular weight of 690.82 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5209396
• Molecular Formula: C39H38N4O6S
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.25
• IUPAC Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C39H38N4O6S/c1-23(2)22-48-38(46)33-25(5)40-39-43(35(33)27-12-14-28(15-13-27)37(45)47-6)36(44)32(50-39)20-29-21-42(30-10-8-7-9-11-30)41-34(29)26-16-18-31(19-17-26)49-24(3)4/h7-21,23-24,35H,22H2,1-6H3
• InChIKey: PGAOMEIEKZWARU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5209396) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)cc4)c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PGAOMEIEKZWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O6S/c1-23(2)22-48-38(46)33-25(5)40-39-43(35(33)27-12-14-28(15-13-27)37(45)47-6)36(44)32(50-39)20-29-21-42(30-10-8-7-9-11-30)41-34(29)26-16-18-31(19-17-26)49-24(3)4/h7-21,23-24,35H,22H2,1-6H3.

What are the key properties of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.82 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5209396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).