ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27Cl2N3O8S — CID 126040682

About ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040682) has the molecular formula C30H27Cl2N3O8S and a molecular weight of 660.53 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040682
• Molecular Formula: C30H27Cl2N3O8S
• Molecular Weight: 660.53 g/mol
• Exact Mass: 659.09
• IUPAC Name: ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C30H27Cl2N3O8S/c1-5-40-22-12-17(7-8-21(22)43-15-24(36)39-4)26-25(29(38)41-6-2)16(3)34-30-35(26)28(37)23(44-30)13-18-11-19(31)14-20(32)27(18)42-10-9-33/h7-8,11-14,26H,5-6,10,15H2,1-4H3/b23-13+/t26-/m0/s1
• InChIKey: NIIRYAKWDIOQOG-WCDDXEHASA-N
• XLogP: 3.96
• TPSA: 138.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040682) is ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NIIRYAKWDIOQOG-WCDDXEHASA-N. The full InChI is InChI=1S/C30H27Cl2N3O8S/c1-5-40-22-12-17(7-8-21(22)43-15-24(36)39-4)26-25(29(38)41-6-2)16(3)34-30-35(26)28(37)23(44-30)13-18-11-19(31)14-20(32)27(18)42-10-9-33/h7-8,11-14,26H,5-6,10,15H2,1-4H3/b23-13+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.53 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).