ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H30N4O6S — CID 99690731

About ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99690731) has the molecular formula C35H30N4O6S and a molecular weight of 634.71 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99690731
• Molecular Formula: C35H30N4O6S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.19
• IUPAC Name: ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]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/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C35H30N4O6S/c1-5-44-34(42)30-21(2)36-35-39(32(30)24-13-17-28(18-14-24)45-22(3)40)33(41)29(46-35)19-25-20-38(26-9-7-6-8-10-26)37-31(25)23-11-15-27(43-4)16-12-23/h6-20,32H,5H2,1-4H3/b29-19+/t32-/m1/s1
• InChIKey: NVQUYMHVWUPHRT-DTDQMKFYSA-N
• XLogP: 4.58
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	4.58
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 (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99690731) is ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]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/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1.

What is the InChIKey of ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NVQUYMHVWUPHRT-DTDQMKFYSA-N. The full InChI is InChI=1S/C35H30N4O6S/c1-5-44-34(42)30-21(2)36-35-39(32(30)24-13-17-28(18-14-24)45-22(3)40)33(41)29(46-35)19-25-20-38(26-9-7-6-8-10-26)37-31(25)23-11-15-27(43-4)16-12-23/h6-20,32H,5H2,1-4H3/b29-19+/t32-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 634.71 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).