ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N2O5S — CID 5336277

About ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5336277) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5336277
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C26H26N2O5S/c1-6-33-25(30)22-16(3)27-26-28(23(22)17-9-7-15(2)8-10-17)24(29)21(34-26)13-18-11-12-19(31-4)14-20(18)32-5/h7-14,23H,6H2,1-5H3/b21-13-
• InChIKey: YIOCKLWFNPFBED-BKUYFWCQSA-N
• XLogP: 3.12
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5336277) is ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2C1c1ccc(C)cc1.

What is the InChIKey of ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YIOCKLWFNPFBED-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-6-33-25(30)22-16(3)27-26-28(23(22)17-9-7-15(2)8-10-17)24(29)21(34-26)13-18-11-12-19(31-4)14-20(18)32-5/h7-14,23H,6H2,1-5H3/b21-13-.

What are the key properties of ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5336277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).