ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H20ClIN2O5S — CID 129442489

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

ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442489) has the molecular formula C24H20ClIN2O5S and a molecular weight of 610.86 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442489
• Molecular Formula: C24H20ClIN2O5S
• Molecular Weight: 610.86 g/mol
• Exact Mass: 609.98
• IUPAC Name: ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)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(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H20ClIN2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(25)8-6-14)22(30)18(34-24)11-13-9-16(26)21(29)17(10-13)32-3/h5-11,20,29H,4H2,1-3H3/t20-/m1/s1
• InChIKey: HEDXUZAXTRYPBL-HXUWFJFHSA-N
• XLogP: 3.77
• 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	610.86
LogP ≤ 5	3.77
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 (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442489) is ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)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(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is HEDXUZAXTRYPBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20ClIN2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(25)8-6-14)22(30)18(34-24)11-13-9-16(26)21(29)17(10-13)32-3/h5-11,20,29H,4H2,1-3H3/t20-/m1/s1.

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

ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).