2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H40N2O7S — CID 126026760

About 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126026760) has the molecular formula C33H40N2O7S and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126026760
• Molecular Formula: C33H40N2O7S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n21
• InChI: InChI=1S/C33H40N2O7S/c1-9-13-41-30-23(11-10-12-25(30)39-7)29-28(32(37)42-15-14-38-6)21(5)34-33-35(29)31(36)27(43-33)18-22-17-24(19(2)3)26(40-8)16-20(22)4/h10-12,16-19,29H,9,13-15H2,1-8H3/b27-18+/t29-/m1/s1
• InChIKey: ZRQVPNQQKNHHPB-PQRKSKNISA-N
• XLogP: 4.66
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	4.66
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)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126026760) is 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n21.

What is the InChIKey of 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZRQVPNQQKNHHPB-PQRKSKNISA-N. The full InChI is InChI=1S/C33H40N2O7S/c1-9-13-41-30-23(11-10-12-25(30)39-7)29-28(32(37)42-15-14-38-6)21(5)34-33-35(29)31(36)27(43-33)18-22-17-24(19(2)3)26(40-8)16-20(22)4/h10-12,16-19,29H,9,13-15H2,1-8H3/b27-18+/t29-/m1/s1.

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

2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.76 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126026760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).