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

C28H27BrN2O5S — CID 4532578

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

ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4532578) has the molecular formula C28H27BrN2O5S and a molecular weight of 583.50 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4532578
• Molecular Formula: C28H27BrN2O5S
• Molecular Weight: 583.50 g/mol
• Exact Mass: 582.08
• IUPAC Name: ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br
• InChI: InChI=1S/C28H27BrN2O5S/c1-5-14-36-22-13-12-18(15-20(22)29)16-23-26(32)31-25(19-10-8-9-11-21(19)34-6-2)24(27(33)35-7-3)17(4)30-28(31)37-23/h5,8-13,15-16,25H,1,6-7,14H2,2-4H3
• InChIKey: XEJRSTORYCXVJT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4532578) is ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br.

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

The InChIKey is XEJRSTORYCXVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O5S/c1-5-14-36-22-13-12-18(15-20(22)29)16-23-26(32)31-25(19-10-8-9-11-21(19)34-6-2)24(27(33)35-7-3)17(4)30-28(31)37-23/h5,8-13,15-16,25H,1,6-7,14H2,2-4H3.

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

ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 583.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4532578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).