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

C30H30N2O9S — CID 126053650

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

ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053650) has the molecular formula C30H30N2O9S and a molecular weight of 594.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126053650
• Molecular Formula: C30H30N2O9S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.17
• IUPAC Name: ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)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(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C30H30N2O9S/c1-6-39-22-15-20(12-13-21(22)41-16-24(33)37-4)26-25(29(36)40-7-2)17(3)31-30-32(26)27(34)23(42-30)14-18-8-10-19(11-9-18)28(35)38-5/h8-15,26H,6-7,16H2,1-5H3/b23-14-/t26-/m1/s1
• InChIKey: LXXWOMHBRXXZQQ-SCRHHBKZSA-N
• XLogP: 2.54
• TPSA: 131.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053650) is ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)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(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is LXXWOMHBRXXZQQ-SCRHHBKZSA-N. The full InChI is InChI=1S/C30H30N2O9S/c1-6-39-22-15-20(12-13-21(22)41-16-24(33)37-4)26-25(29(36)40-7-2)17(3)31-30-32(26)27(34)23(42-30)14-18-8-10-19(11-9-18)28(35)38-5/h8-15,26H,6-7,16H2,1-5H3/b23-14-/t26-/m1/s1.

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

ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 2.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).