ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H34N2O6S — CID 3889442

About ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3889442) has the molecular formula C34H34N2O6S and a molecular weight of 598.72 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3889442
• Molecular Formula: C34H34N2O6S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.21
• IUPAC Name: ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)c1cccc(-c2ccc(C=c3sc4n(c3=O)C(c3ccc(C(C)C)cc3)C(C(=O)OCC)=C(C)N=4)o2)c1
• InChI: InChI=1S/C34H34N2O6S/c1-6-17-41-32(38)25-10-8-9-24(18-25)27-16-15-26(42-27)19-28-31(37)36-30(23-13-11-22(12-14-23)20(3)4)29(33(39)40-7-2)21(5)35-34(36)43-28/h8-16,18-20,30H,6-7,17H2,1-5H3
• InChIKey: JTUMZVFGRJZRMJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3889442) is ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOC(=O)c1cccc(-c2ccc(C=c3sc4n(c3=O)C(c3ccc(C(C)C)cc3)C(C(=O)OCC)=C(C)N=4)o2)c1.

What is the InChIKey of ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JTUMZVFGRJZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6S/c1-6-17-41-32(38)25-10-8-9-24(18-25)27-16-15-26(42-27)19-28-31(37)36-30(23-13-11-22(12-14-23)20(3)4)29(33(39)40-7-2)21(5)35-34(36)43-28/h8-16,18-20,30H,6-7,17H2,1-5H3.

What are the key properties of ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3889442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).