ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H17BrI2N2O4S — CID 5177035

About ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5177035) has the molecular formula C23H17BrI2N2O4S and a molecular weight of 751.18 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5177035
• Molecular Formula: C23H17BrI2N2O4S
• Molecular Weight: 751.18 g/mol
• Exact Mass: 749.82
• IUPAC Name: ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(O)c(I)c3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H17BrI2N2O4S/c1-3-32-22(31)18-11(2)27-23-28(19(18)13-4-6-14(24)7-5-13)21(30)17(33-23)10-12-8-15(25)20(29)16(26)9-12/h4-10,19,29H,3H2,1-2H3
• InChIKey: DPLJQNJJBILMND-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.18
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5177035) is ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(O)c(I)c3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is DPLJQNJJBILMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrI2N2O4S/c1-3-32-22(31)18-11(2)27-23-28(19(18)13-4-6-14(24)7-5-13)21(30)17(33-23)10-12-8-15(25)20(29)16(26)9-12/h4-10,19,29H,3H2,1-2H3.

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

ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 751.18 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5177035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).