ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O5S — CID 129442691

About ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442691) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442691
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1
• InChI: InChI=1S/C26H27N3O5S/c1-6-14-33-18-10-8-17(9-11-18)23-22(25(31)32-7-2)16(3)27-26-29(23)24(30)20(35-26)15-19-12-13-21(34-19)28(4)5/h6,8-13,15,23H,1,7,14H2,2-5H3/t23-/m1/s1
• InChIKey: IMLGNMLSJMXTGN-HSZRJFAPSA-N
• XLogP: 3.02
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442691) is ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1.

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

The InChIKey is IMLGNMLSJMXTGN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-6-14-33-18-10-8-17(9-11-18)23-22(25(31)32-7-2)16(3)27-26-29(23)24(30)20(35-26)15-19-12-13-21(34-19)28(4)5/h6,8-13,15,23H,1,7,14H2,2-5H3/t23-/m1/s1.

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

ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).