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

C29H27N3O5S — CID 124533745

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

ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533745) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533745
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C29H27N3O5S/c1-5-36-28(34)24-25(18-9-7-6-8-10-18)30-29-32(26(24)19-11-13-20(35-4)14-12-19)27(33)22(38-29)17-21-15-16-23(37-21)31(2)3/h6-17,26H,5H2,1-4H3/b22-17-/t26-/m0/s1
• InChIKey: MTFWQHWICZIJNX-XFVSTGHKSA-N
• XLogP: 3.60
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533745) is ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is MTFWQHWICZIJNX-XFVSTGHKSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-5-36-28(34)24-25(18-9-7-6-8-10-18)30-29-32(26(24)19-11-13-20(35-4)14-12-19)27(33)22(38-29)17-21-15-16-23(37-21)31(2)3/h6-17,26H,5H2,1-4H3/b22-17-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).