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

C26H25BrN2O5S — CID 124543479

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

ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543479) has the molecular formula C26H25BrN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543479
• Molecular Formula: C26H25BrN2O5S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.07
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-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(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H25BrN2O5S/c1-5-33-20-12-7-16(13-19(20)27)14-21-24(30)29-23(17-8-10-18(32-4)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-/t23-/m0/s1
• InChIKey: KIXSYKCPZYADJL-CVGPFBNFSA-N
• XLogP: 3.97
• 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	557.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543479) is ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is KIXSYKCPZYADJL-CVGPFBNFSA-N. The full InChI is InChI=1S/C26H25BrN2O5S/c1-5-33-20-12-7-16(13-19(20)27)14-21-24(30)29-23(17-8-10-18(32-4)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-/t23-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).