ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28N4O6S2 — CID 126276400

About ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126276400) has the molecular formula C29H28N4O6S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126276400
• Molecular Formula: C29H28N4O6S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.15
• IUPAC Name: ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C29H28N4O6S2/c1-6-37-21-14-18(8-10-20(21)36-5)25-24(27(35)38-7-2)17(4)32-29-33(25)26(34)22(40-29)15-19-9-11-23(39-19)41-28-30-13-12-16(3)31-28/h8-15,25H,6-7H2,1-5H3/b22-15+/t25-/m1/s1
• InChIKey: GOYPSAFYSNMUFV-WNRWPCNTSA-N
• XLogP: 4.05
• TPSA: 118.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126276400) is ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is GOYPSAFYSNMUFV-WNRWPCNTSA-N. The full InChI is InChI=1S/C29H28N4O6S2/c1-6-37-21-14-18(8-10-20(21)36-5)25-24(27(35)38-7-2)17(4)32-29-33(25)26(34)22(40-29)15-19-9-11-23(39-19)41-28-30-13-12-16(3)31-28/h8-15,25H,6-7H2,1-5H3/b22-15+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126276400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).