methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H19IN2O6S — CID 99657982

About methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99657982) has the molecular formula C27H19IN2O6S and a molecular weight of 626.43 g/mol. Its IUPAC name is methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99657982
• Molecular Formula: C27H19IN2O6S
• Molecular Weight: 626.43 g/mol
• Exact Mass: 626.00
• IUPAC Name: methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C27H19IN2O6S/c1-15-22(26(33)34-2)23(17-7-11-19(12-8-17)36-25(32)20-4-3-13-35-20)30-24(31)21(37-27(30)29-15)14-16-5-9-18(28)10-6-16/h3-14,23H,1-2H3/b21-14+/t23-/m0/s1
• InChIKey: CHDXDSCZYMMXQW-YJADQXIJSA-N
• XLogP: 3.83
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99657982) is methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CHDXDSCZYMMXQW-YJADQXIJSA-N. The full InChI is InChI=1S/C27H19IN2O6S/c1-15-22(26(33)34-2)23(17-7-11-19(12-8-17)36-25(32)20-4-3-13-35-20)30-24(31)21(37-27(30)29-15)14-16-5-9-18(28)10-6-16/h3-14,23H,1-2H3/b21-14+/t23-/m0/s1.

What are the key properties of methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 626.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99657982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).