2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H31N5O7S — CID 5208947

About 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5208947) has the molecular formula C36H31N5O7S and a molecular weight of 677.74 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5208947
• Molecular Formula: C36H31N5O7S
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.19
• IUPAC Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
• InChI: InChI=1S/C36H31N5O7S/c1-21(2)20-48-35(44)30-22(3)37-36-40(32(30)23-13-15-24(16-14-23)34(43)47-4)33(42)29(49-36)18-26-19-39(27-10-6-5-7-11-27)38-31(26)25-9-8-12-28(17-25)41(45)46/h5-19,21,32H,20H2,1-4H3
• InChIKey: ZWDPLWOQPPENPA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 147.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5208947) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1.

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

The InChIKey is ZWDPLWOQPPENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O7S/c1-21(2)20-48-35(44)30-22(3)37-36-40(32(30)23-13-15-24(16-14-23)34(43)47-4)33(42)29(49-36)18-26-19-39(27-10-6-5-7-11-27)38-31(26)25-9-8-12-28(17-25)41(45)46/h5-19,21,32H,20H2,1-4H3.

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

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.74 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5208947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).