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

C34H27ClN4O6S — CID 6043441

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6043441) has the molecular formula C34H27ClN4O6S and a molecular weight of 655.13 g/mol. Its IUPAC name is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6043441
• Molecular Formula: C34H27ClN4O6S
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.13
• IUPAC Name: methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-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(Cl)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C34H27ClN4O6S/c1-19-29(33(42)44-4)31(22-12-15-26(45-20(2)40)27(16-22)43-3)39-32(41)28(46-34(39)36-19)17-23-18-38(25-8-6-5-7-9-25)37-30(23)21-10-13-24(35)14-11-21/h5-18,31H,1-4H3/b28-17-
• InChIKey: PDCGMLNLMQNBRT-QRQIAZFYSA-N
• XLogP: 4.85
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.13
LogP ≤ 5	4.85
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 methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6043441) is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-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 methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-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(Cl)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is PDCGMLNLMQNBRT-QRQIAZFYSA-N. The full InChI is InChI=1S/C34H27ClN4O6S/c1-19-29(33(42)44-4)31(22-12-15-26(45-20(2)40)27(16-22)43-3)39-32(41)28(46-34(39)36-19)17-23-18-38(25-8-6-5-7-9-25)37-30(23)21-10-13-24(35)14-11-21/h5-18,31H,1-4H3/b28-17-.

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 655.13 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6043441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).