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

C26H22IN3O5S — CID 126043226

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

methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043226) has the molecular formula C26H22IN3O5S and a molecular weight of 615.45 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043226
• Molecular Formula: C26H22IN3O5S
• Molecular Weight: 615.45 g/mol
• Exact Mass: 615.03
• IUPAC Name: methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C26H22IN3O5S/c1-4-18-21(25(32)34-3)22(16-8-6-5-7-9-16)30-24(31)20(36-26(30)29-18)14-15-12-17(27)23(35-11-10-28)19(13-15)33-2/h5-9,12-14,22H,4,11H2,1-3H3/b20-14-/t22-/m1/s1
• InChIKey: BNNBQUMQRBFPOA-FBHQFGEZSA-N
• XLogP: 3.31
• TPSA: 102.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043226) is methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c2=O)=N1.

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

The InChIKey is BNNBQUMQRBFPOA-FBHQFGEZSA-N. The full InChI is InChI=1S/C26H22IN3O5S/c1-4-18-21(25(32)34-3)22(16-8-6-5-7-9-16)30-24(31)20(36-26(30)29-18)14-15-12-17(27)23(35-11-10-28)19(13-15)33-2/h5-9,12-14,22H,4,11H2,1-3H3/b20-14-/t22-/m1/s1.

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

methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 615.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).