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

C25H24N2O5S — CID 2130776

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

methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2130776) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2130776
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N=2
• InChI: InChI=1S/C25H24N2O5S/c1-5-32-19-9-7-6-8-17(19)14-20-23(28)27-22(16-10-12-18(30-3)13-11-16)21(24(29)31-4)15(2)26-25(27)33-20/h6-14,22H,5H2,1-4H3/b20-14+/t22-/m1/s1
• InChIKey: DKZRIWOBJIEXIA-VOSMRYOYSA-N
• XLogP: 2.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2130776) is methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N=2.

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

The InChIKey is DKZRIWOBJIEXIA-VOSMRYOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-5-32-19-9-7-6-8-17(19)14-20-23(28)27-22(16-10-12-18(30-3)13-11-16)21(24(29)31-4)15(2)26-25(27)33-20/h6-14,22H,5H2,1-4H3/b20-14+/t22-/m1/s1.

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

methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2130776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).