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

C29H27BrN2O6S — CID 126091886

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

ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126091886) has the molecular formula C29H27BrN2O6S and a molecular weight of 611.51 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126091886
• Molecular Formula: C29H27BrN2O6S
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.08
• IUPAC Name: ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C29H27BrN2O6S/c1-6-13-38-19-11-9-18(10-12-19)14-24-27(33)32-26(20-15-22(35-5)23(36-7-2)16-21(20)30)25(28(34)37-8-3)17(4)31-29(32)39-24/h1,9-12,14-16,26H,7-8,13H2,2-5H3/b24-14+/t26-/m1/s1
• InChIKey: XFCOMOGMMADDDZ-JAYSWQADSA-N
• XLogP: 3.98
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126091886) is ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1.

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

The InChIKey is XFCOMOGMMADDDZ-JAYSWQADSA-N. The full InChI is InChI=1S/C29H27BrN2O6S/c1-6-13-38-19-11-9-18(10-12-19)14-24-27(33)32-26(20-15-22(35-5)23(36-7-2)16-21(20)30)25(28(34)37-8-3)17(4)31-29(32)39-24/h1,9-12,14-16,26H,7-8,13H2,2-5H3/b24-14+/t26-/m1/s1.

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

ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126091886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).