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

C40H40N4O7S — CID 6536046

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6536046) has the molecular formula C40H40N4O7S and a molecular weight of 720.85 g/mol. Its IUPAC name is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6536046
• Molecular Formula: C40H40N4O7S
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.26
• IUPAC Name: methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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)c(C)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C40H40N4O7S/c1-23(2)17-18-50-31-15-13-27(19-24(31)3)36-29(22-43(42-36)30-11-9-8-10-12-30)21-34-38(46)44-37(35(39(47)49-7)25(4)41-40(44)52-34)28-14-16-32(51-26(5)45)33(20-28)48-6/h8-16,19-23,37H,17-18H2,1-7H3/b34-21-
• InChIKey: JQRCNZOJWFGLDP-ZXSNDDASSA-N
• XLogP: 5.93
• TPSA: 123.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	5.93
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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6536046) is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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)c(C)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is JQRCNZOJWFGLDP-ZXSNDDASSA-N. The full InChI is InChI=1S/C40H40N4O7S/c1-23(2)17-18-50-31-15-13-27(19-24(31)3)36-29(22-43(42-36)30-11-9-8-10-12-30)21-34-38(46)44-37(35(39(47)49-7)25(4)41-40(44)52-34)28-14-16-32(51-26(5)45)33(20-28)48-6/h8-16,19-23,37H,17-18H2,1-7H3/b34-21-.

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 720.85 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-[3-methyl-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 6536046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).