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

C25H27N3O5S — CID 1006643

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

ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1006643) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1006643
• Molecular Formula: C25H27N3O5S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.17
• IUPAC Name: ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C25H27N3O5S/c1-6-31-17-10-8-16(9-11-17)22-21(24(30)32-7-2)15(3)26-25-28(22)23(29)19(34-25)14-18-12-13-20(33-18)27(4)5/h8-14,22H,6-7H2,1-5H3/t22-/m0/s1
• InChIKey: VFFRYVDUTPXEDS-QFIPXVFZSA-N
• XLogP: 2.86
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1006643) is ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is VFFRYVDUTPXEDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-6-31-17-10-8-16(9-11-17)22-21(24(30)32-7-2)15(3)26-25-28(22)23(29)19(34-25)14-18-12-13-20(33-18)27(4)5/h8-14,22H,6-7H2,1-5H3/t22-/m0/s1.

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

ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1006643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).