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

C32H32N2O7S — CID 126022591

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

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126022591) has the molecular formula C32H32N2O7S and a molecular weight of 588.68 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126022591
• Molecular Formula: C32H32N2O7S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21
• InChI: InChI=1S/C32H32N2O7S/c1-6-40-29-23(12-9-13-25(29)39-5)28-27(31(36)41-17-16-37-3)19(2)33-32-34(28)30(35)26(42-32)18-20-14-15-24(38-4)22-11-8-7-10-21(20)22/h7-15,18,28H,6,16-17H2,1-5H3/b26-18+/t28-/m1/s1
• InChIKey: QEQOVYXMWQSZTD-RYOBIWAXSA-N
• XLogP: 3.99
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126022591) is 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21.

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

The InChIKey is QEQOVYXMWQSZTD-RYOBIWAXSA-N. The full InChI is InChI=1S/C32H32N2O7S/c1-6-40-29-23(12-9-13-25(29)39-5)28-27(31(36)41-17-16-37-3)19(2)33-32-34(28)30(35)26(42-32)18-20-14-15-24(38-4)22-11-8-7-10-21(20)22/h7-15,18,28H,6,16-17H2,1-5H3/b26-18+/t28-/m1/s1.

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

2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126022591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).