ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H42N2O9S — CID 126045997

About ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045997) has the molecular formula C39H42N2O9S and a molecular weight of 714.84 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045997
• Molecular Formula: C39H42N2O9S
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.26
• IUPAC Name: ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)OCC)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C39H42N2O9S/c1-8-46-32-19-26(13-17-29(32)49-22-25-11-14-27(15-12-25)37(43)47-9-2)20-33-36(42)41-35(28-16-18-30(50-23(4)5)31(21-28)45-7)34(38(44)48-10-3)24(6)40-39(41)51-33/h11-21,23,35H,8-10,22H2,1-7H3/b33-20+/t35-/m1/s1
• InChIKey: RJMIGOOKXVHZHN-NQUBGTRZSA-N
• XLogP: 5.75
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045997) is ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)OCC)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is RJMIGOOKXVHZHN-NQUBGTRZSA-N. The full InChI is InChI=1S/C39H42N2O9S/c1-8-46-32-19-26(13-17-29(32)49-22-25-11-14-27(15-12-25)37(43)47-9-2)20-33-36(42)41-35(28-16-18-30(50-23(4)5)31(21-28)45-7)34(38(44)48-10-3)24(6)40-39(41)51-33/h11-21,23,35H,8-10,22H2,1-7H3/b33-20+/t35-/m1/s1.

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

ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 714.84 g/mol, XLogP of 5.75, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).