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

C40H38N4O6S — CID 5245096

About 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5245096) has the molecular formula C40H38N4O6S and a molecular weight of 702.83 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5245096
• Molecular Formula: C40H38N4O6S
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.25
• IUPAC Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1C
• InChI: InChI=1S/C40H38N4O6S/c1-7-19-49-32-18-17-29(20-25(32)4)35-30(22-43(42-35)31-11-9-8-10-12-31)21-33-37(45)44-36(27-13-15-28(16-14-27)38(46)48-6)34(26(5)41-40(44)51-33)39(47)50-23-24(2)3/h7-18,20-22,24,36H,1,19,23H2,2-6H3
• InChIKey: DWUCPYBOVSVCNF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5245096) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1C.

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

The InChIKey is DWUCPYBOVSVCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O6S/c1-7-19-49-32-18-17-29(20-25(32)4)35-30(22-43(42-35)31-11-9-8-10-12-31)21-33-37(45)44-36(27-13-15-28(16-14-27)38(46)48-6)34(26(5)41-40(44)51-33)39(47)50-23-24(2)3/h7-18,20-22,24,36H,1,19,23H2,2-6H3.

What are the key properties of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 702.83 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5245096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).