ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O5S — CID 18830057

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

ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 18830057) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 18830057
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2C1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C29H32N2O5S/c1-7-35-22-14-13-21(16-23(22)34-6)26-25(28(33)36-8-2)18(5)30-29-31(26)27(32)24(37-29)15-19-9-11-20(12-10-19)17(3)4/h9-17,26H,7-8H2,1-6H3/b24-15-
• InChIKey: NMKKNTQXGVEXGY-IWIPYMOSSA-N
• XLogP: 4.33
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 18830057) is ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2C1c1ccc(OCC)c(OC)c1.

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

The InChIKey is NMKKNTQXGVEXGY-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-7-35-22-14-13-21(16-23(22)34-6)26-25(28(33)36-8-2)18(5)30-29-31(26)27(32)24(37-29)15-19-9-11-20(12-10-19)17(3)4/h9-17,26H,7-8H2,1-6H3/b24-15-.

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

ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 18830057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).