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

C27H27BrN2O5S — CID 2256808

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

ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256808) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2256808
• Molecular Formula: C27H27BrN2O5S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.08
• IUPAC Name: ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)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/c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C27H27BrN2O5S/c1-6-34-24-19(28)12-17(13-20(24)33-5)14-21-25(31)30-23(18-10-8-15(3)9-11-18)22(26(32)35-7-2)16(4)29-27(30)36-21/h8-14,23H,6-7H2,1-5H3/b21-14+/t23-/m0/s1
• InChIKey: PWGWEKNJLAMQKX-YJADQXIJSA-N
• XLogP: 4.28
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256808) is ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)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 (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)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/c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1.

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

The InChIKey is PWGWEKNJLAMQKX-YJADQXIJSA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-6-34-24-19(28)12-17(13-20(24)33-5)14-21-25(31)30-23(18-10-8-15(3)9-11-18)22(26(32)35-7-2)16(4)29-27(30)36-21/h8-14,23H,6-7H2,1-5H3/b21-14+/t23-/m0/s1.

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

ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).