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

C37H34N4O7S — CID 99693005

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

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99693005) has the molecular formula C37H34N4O7S and a molecular weight of 678.77 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99693005
• Molecular Formula: C37H34N4O7S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.21
• IUPAC Name: ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C37H34N4O7S/c1-6-46-28-16-13-24(14-17-28)33-26(21-40(39-33)27-11-9-8-10-12-27)20-31-35(43)41-34(25-15-18-29(48-23(4)42)30(19-25)45-5)32(36(44)47-7-2)22(3)38-37(41)49-31/h8-21,34H,6-7H2,1-5H3/b31-20+/t34-/m1/s1
• InChIKey: FXBPRGXWSWCPGR-JEBSQDRDSA-N
• XLogP: 4.98
• TPSA: 123.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99693005) is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-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(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is FXBPRGXWSWCPGR-JEBSQDRDSA-N. The full InChI is InChI=1S/C37H34N4O7S/c1-6-46-28-16-13-24(14-17-28)33-26(21-40(39-33)27-11-9-8-10-12-27)20-31-35(43)41-34(25-15-18-29(48-23(4)42)30(19-25)45-5)32(36(44)47-7-2)22(3)38-37(41)49-31/h8-21,34H,6-7H2,1-5H3/b31-20+/t34-/m1/s1.

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

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 678.77 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).