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

C39H38N4O7S — CID 99693148

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

methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99693148) has the molecular formula C39H38N4O7S and a molecular weight of 706.82 g/mol. Its IUPAC name is methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99693148
• Molecular Formula: C39H38N4O7S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.25
• IUPAC Name: methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C39H38N4O7S/c1-23(2)18-19-49-30-15-12-26(13-16-30)35-28(22-42(41-35)29-10-8-7-9-11-29)21-33-37(45)43-36(34(38(46)48-6)24(3)40-39(43)51-33)27-14-17-31(50-25(4)44)32(20-27)47-5/h7-17,20-23,36H,18-19H2,1-6H3/b33-21+/t36-/m0/s1
• InChIKey: TUFVUBMZZIGXDN-DWBFVIGNSA-N
• XLogP: 5.62
• TPSA: 123.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	5.62
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 methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99693148) is methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is TUFVUBMZZIGXDN-DWBFVIGNSA-N. The full InChI is InChI=1S/C39H38N4O7S/c1-23(2)18-19-49-30-15-12-26(13-16-30)35-28(22-42(41-35)29-10-8-7-9-11-29)21-33-37(45)43-36(34(38(46)48-6)24(3)40-39(43)51-33)27-14-17-31(50-25(4)44)32(20-27)47-5/h7-17,20-23,36H,18-19H2,1-6H3/b33-21+/t36-/m0/s1.

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

methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 706.82 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99693148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).