ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H19ClN4O4S2 — CID 2722035

About ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2722035) has the molecular formula C25H19ClN4O4S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2722035
• Molecular Formula: C25H19ClN4O4S2
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.05
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClN4O4S2/c1-3-33-23(32)20-14(2)29-25-30(21(20)15-5-7-16(26)8-6-15)22(31)18(35-25)13-17-9-10-19(34-17)36-24-27-11-4-12-28-24/h4-13,21H,3H2,1-2H3/b18-13+/t21-/m1/s1
• InChIKey: IDKFTORTYNZUHM-DILWRCETSA-N
• XLogP: 3.99
• TPSA: 99.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2722035) is ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IDKFTORTYNZUHM-DILWRCETSA-N. The full InChI is InChI=1S/C25H19ClN4O4S2/c1-3-33-23(32)20-14(2)29-25-30(21(20)15-5-7-16(26)8-6-15)22(31)18(35-25)13-17-9-10-19(34-17)36-24-27-11-4-12-28-24/h4-13,21H,3H2,1-2H3/b18-13+/t21-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.04 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2722035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).