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

C26H22N4O4S3 — CID 126094649

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

ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126094649) has the molecular formula C26H22N4O4S3 and a molecular weight of 550.69 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126094649
• Molecular Formula: C26H22N4O4S3
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.08
• IUPAC Name: ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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(SC)cc1
• InChI: InChI=1S/C26H22N4O4S3/c1-4-33-24(32)21-15(2)29-26-30(22(21)16-6-9-18(35-3)10-7-16)23(31)19(36-26)14-17-8-11-20(34-17)37-25-27-12-5-13-28-25/h5-14,22H,4H2,1-3H3/b19-14+/t22-/m1/s1
• InChIKey: KTADAENHRNZKAG-PGPKDTDWSA-N
• XLogP: 4.05
• TPSA: 99.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126094649) is ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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)-7-methyl-5-(4-methylsulfanylphenyl)-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)-7-methyl-5-(4-methylsulfanylphenyl)-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(SC)cc1.

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

The InChIKey is KTADAENHRNZKAG-PGPKDTDWSA-N. The full InChI is InChI=1S/C26H22N4O4S3/c1-4-33-24(32)21-15(2)29-26-30(22(21)16-6-9-18(35-3)10-7-16)23(31)19(36-26)14-17-8-11-20(34-17)37-25-27-12-5-13-28-25/h5-14,22H,4H2,1-3H3/b19-14+/t22-/m1/s1.

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

ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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 550.69 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-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 126094649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).