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

C34H36N4O4S — CID 6249939

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

ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6249939) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6249939
• Molecular Formula: C34H36N4O4S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.25
• IUPAC Name: ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H36N4O4S/c1-5-41-33(40)29-30(24-9-7-6-8-10-24)35-34-38(31(29)25-13-11-23(12-14-25)22(2)3)32(39)27(43-34)21-26-15-16-28(42-26)37-19-17-36(4)18-20-37/h6-16,21-22,31H,5,17-20H2,1-4H3/b27-21-
• InChIKey: NSOIIMGADNYIEI-MEFGMAGPSA-N
• XLogP: 4.40
• TPSA: 80.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6249939) is ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is NSOIIMGADNYIEI-MEFGMAGPSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-5-41-33(40)29-30(24-9-7-6-8-10-24)35-34-38(31(29)25-13-11-23(12-14-25)22(2)3)32(39)27(43-34)21-26-15-16-28(42-26)37-19-17-36(4)18-20-37/h6-16,21-22,31H,5,17-20H2,1-4H3/b27-21-.

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

ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.75 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6249939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).