ethyl 5-(4-methoxyphenyl)-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

C36H34N4O5S — CID 5194660

About ethyl 5-(4-methoxyphenyl)-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

ethyl 5-(4-methoxyphenyl)-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 5194660) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-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: ethyl 5-(4-methoxyphenyl)-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: 5194660
• Molecular Formula: C36H34N4O5S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.22
• IUPAC Name: ethyl 5-(4-methoxyphenyl)-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: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C36H34N4O5S/c1-6-44-35(42)31-23(4)37-36-40(33(31)25-14-16-28(43-5)17-15-25)34(41)30(46-36)20-26-21-39(27-10-8-7-9-11-27)38-32(26)24-12-18-29(19-13-24)45-22(2)3/h7-22,33H,6H2,1-5H3
• InChIKey: DGTXHCCKDOFRRD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 96.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-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 ethyl 5-(4-methoxyphenyl)-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 5194660) is ethyl 5-(4-methoxyphenyl)-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 ethyl 5-(4-methoxyphenyl)-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 ethyl 5-(4-methoxyphenyl)-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 CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl 5-(4-methoxyphenyl)-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 DGTXHCCKDOFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-6-44-35(42)31-23(4)37-36-40(33(31)25-14-16-28(43-5)17-15-25)34(41)30(46-36)20-26-21-39(27-10-8-7-9-11-27)38-32(26)24-12-18-29(19-13-24)45-22(2)3/h7-22,33H,6H2,1-5H3.

What are the key properties of ethyl 5-(4-methoxyphenyl)-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?

ethyl 5-(4-methoxyphenyl)-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 634.76 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-methoxyphenyl)-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 5194660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).