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

C30H26N4O4S — CID 129442702

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

ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442702) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442702
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H26N4O4S/c1-5-37-29(36)26-18(2)32-30-34(27(26)19-10-12-21(13-11-19)33(3)4)28(35)25(39-30)16-22-14-15-24(38-22)23-9-7-6-8-20(23)17-31/h6-16,27H,5H2,1-4H3/t27-/m0/s1
• InChIKey: INXDJEBUPINPCU-MHZLTWQESA-N
• XLogP: 4.00
• TPSA: 100.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442702) is ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is INXDJEBUPINPCU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-5-37-29(36)26-18(2)32-30-34(27(26)19-10-12-21(13-11-19)33(3)4)28(35)25(39-30)16-22-14-15-24(38-22)23-9-7-6-8-20(23)17-31/h6-16,27H,5H2,1-4H3/t27-/m0/s1.

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

ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).