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

C26H24BrClN2O5S — CID 4672122

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

ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4672122) has the molecular formula C26H24BrClN2O5S and a molecular weight of 591.91 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4672122
• Molecular Formula: C26H24BrClN2O5S
• Molecular Weight: 591.91 g/mol
• Exact Mass: 590.03
• IUPAC Name: ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC)c(OCC)c3)c(=O)n2C1c1ccccc1Cl
• InChI: InChI=1S/C26H24BrClN2O5S/c1-5-34-19-12-15(11-17(27)23(19)33-4)13-20-24(31)30-22(16-9-7-8-10-18(16)28)21(25(32)35-6-2)14(3)29-26(30)36-20/h7-13,22H,5-6H2,1-4H3
• InChIKey: LNCCVXANXRPYRJ-UHFFFAOYSA-N
• XLogP: 4.62
• 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	591.91
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4672122) is ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC)c(OCC)c3)c(=O)n2C1c1ccccc1Cl.

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

The InChIKey is LNCCVXANXRPYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN2O5S/c1-5-34-19-12-15(11-17(27)23(19)33-4)13-20-24(31)30-22(16-9-7-8-10-18(16)28)21(25(32)35-6-2)14(3)29-26(30)36-20/h7-13,22H,5-6H2,1-4H3.

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

ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 591.91 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).