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

C24H20BrIN2O5S — CID 124600479

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

ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600479) has the molecular formula C24H20BrIN2O5S and a molecular weight of 655.31 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600479
• Molecular Formula: C24H20BrIN2O5S
• Molecular Weight: 655.31 g/mol
• Exact Mass: 653.93
• IUPAC Name: ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-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/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C24H20BrIN2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)15-7-5-6-8-17(15)32-3)22(30)18(34-24)10-13-9-14(25)11-16(26)21(13)29/h5-11,20,29H,4H2,1-3H3/b18-10+/t20-/m0/s1
• InChIKey: FZRJTEUFLFRPSI-CYEGBWLXSA-N
• XLogP: 3.88
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.31
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600479) is ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-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/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is FZRJTEUFLFRPSI-CYEGBWLXSA-N. The full InChI is InChI=1S/C24H20BrIN2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)15-7-5-6-8-17(15)32-3)22(30)18(34-24)10-13-9-14(25)11-16(26)21(13)29/h5-11,20,29H,4H2,1-3H3/b18-10+/t20-/m0/s1.

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

ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 655.31 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).