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

C26H25ClN2O5S — CID 6510768

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

ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6510768) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6510768
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN2O5S/c1-5-33-19-12-7-16(13-20(19)32-4)14-21-24(30)29-23(17-8-10-18(27)11-9-17)22(25(31)34-6-2)15(3)28-26(29)35-21/h7-14,23H,5-6H2,1-4H3/b21-14-
• InChIKey: HREBKPXAIQRTJO-STZFKDTASA-N
• XLogP: 3.86
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6510768) is ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is HREBKPXAIQRTJO-STZFKDTASA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-5-33-19-12-7-16(13-20(19)32-4)14-21-24(30)29-23(17-8-10-18(27)11-9-17)22(25(31)34-6-2)15(3)28-26(29)35-21/h7-14,23H,5-6H2,1-4H3/b21-14-.

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

ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6510768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).