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

C29H30N2O9S — CID 126037981

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

ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037981) has the molecular formula C29H30N2O9S and a molecular weight of 582.63 g/mol. Its IUPAC name is ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037981
• Molecular Formula: C29H30N2O9S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.17
• IUPAC Name: ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-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(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C29H30N2O9S/c1-6-38-22-14-18(9-11-21(22)40-15-24(33)37-5)26-25(28(35)39-7-2)16(3)30-29-31(26)27(34)23(41-29)13-17-8-10-20(36-4)19(32)12-17/h8-14,26,32H,6-7,15H2,1-5H3/b23-13+/t26-/m1/s1
• InChIKey: HGYZSEKAFYERFG-VZFFITARSA-N
• XLogP: 2.46
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037981) is ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-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-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-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(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is HGYZSEKAFYERFG-VZFFITARSA-N. The full InChI is InChI=1S/C29H30N2O9S/c1-6-38-22-14-18(9-11-21(22)40-15-24(33)37-5)26-25(28(35)39-7-2)16(3)30-29-31(26)27(34)23(41-29)13-17-8-10-20(36-4)19(32)12-17/h8-14,26,32H,6-7,15H2,1-5H3/b23-13+/t26-/m1/s1.

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

ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.63 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).