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

C31H31N3O5S — CID 129444822

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

ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444822) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444822
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C31H31N3O5S/c1-5-33(6-2)25-17-16-23(39-25)19-24-29(35)34-28(21-14-11-15-22(18-21)37-4)26(30(36)38-7-3)27(32-31(34)40-24)20-12-9-8-10-13-20/h8-19,28H,5-7H2,1-4H3/t28-/m0/s1
• InChIKey: WKHUTPYBSJOFRV-NDEPHWFRSA-N
• XLogP: 4.38
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444822) is ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is WKHUTPYBSJOFRV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-5-33(6-2)25-17-16-23(39-25)19-24-29(35)34-28(21-14-11-15-22(18-21)37-4)26(30(36)38-7-3)27(32-31(34)40-24)20-12-9-8-10-13-20/h8-19,28H,5-7H2,1-4H3/t28-/m0/s1.

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

ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[5-(diethylamino)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).