ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H23IN2O5S — CID 2286026

About ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286026) has the molecular formula C25H23IN2O5S and a molecular weight of 590.44 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2286026
• Molecular Formula: C25H23IN2O5S
• Molecular Weight: 590.44 g/mol
• Exact Mass: 590.04
• IUPAC Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H23IN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-8-11-18(31-3)19(13-16)32-4)23(29)20(34-25)12-15-6-9-17(26)10-7-15/h6-13,22H,5H2,1-4H3/b20-12-/t22-/m1/s1
• InChIKey: XKHLSEKHTOPJMC-ZRELAVNMSA-N
• XLogP: 3.42
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
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 (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286026) is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is XKHLSEKHTOPJMC-ZRELAVNMSA-N. The full InChI is InChI=1S/C25H23IN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-8-11-18(31-3)19(13-16)32-4)23(29)20(34-25)12-15-6-9-17(26)10-7-15/h6-13,22H,5H2,1-4H3/b20-12-/t22-/m1/s1.

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

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 590.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).