ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25IN2O6S — CID 6258887

About ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6258887) has the molecular formula C31H25IN2O6S and a molecular weight of 680.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6258887
• Molecular Formula: C31H25IN2O6S
• Molecular Weight: 680.52 g/mol
• Exact Mass: 680.05
• IUPAC Name: ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccccc4I)c(OC)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H25IN2O6S/c1-4-39-30(37)26-18(2)33-31-34(27(26)20-10-6-5-7-11-20)28(35)25(41-31)17-19-14-15-23(24(16-19)38-3)40-29(36)21-12-8-9-13-22(21)32/h5-17,27H,4H2,1-3H3/b25-17-
• InChIKey: MRHIEDAIFIDXOS-UQQQWYQISA-N
• XLogP: 4.63
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.52
LogP ≤ 5	4.63
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 ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6258887) is ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccccc4I)c(OC)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is MRHIEDAIFIDXOS-UQQQWYQISA-N. The full InChI is InChI=1S/C31H25IN2O6S/c1-4-39-30(37)26-18(2)33-31-34(27(26)20-10-6-5-7-11-20)28(35)25(41-31)17-19-14-15-23(24(16-19)38-3)40-29(36)21-12-8-9-13-22(21)32/h5-17,27H,4H2,1-3H3/b25-17-.

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

ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[4-(2-iodobenzoyl)oxy-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6258887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).