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

C29H26IN3O3S — CID 126049204

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

methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049204) has the molecular formula C29H26IN3O3S and a molecular weight of 623.52 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049204
• Molecular Formula: C29H26IN3O3S
• Molecular Weight: 623.52 g/mol
• Exact Mass: 623.07
• IUPAC Name: methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(C)n(-c4cccc(I)c4)c3C)c2=O)=N1
• InChI: InChI=1S/C29H26IN3O3S/c1-5-23-25(28(35)36-4)26(19-10-7-6-8-11-19)33-27(34)24(37-29(33)31-23)15-20-14-17(2)32(18(20)3)22-13-9-12-21(30)16-22/h6-16,26H,5H2,1-4H3/b24-15-/t26-/m1/s1
• InChIKey: CPRWSYZXCFNSGG-LMSRTUJASA-N
• XLogP: 4.81
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049204) is methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(C)n(-c4cccc(I)c4)c3C)c2=O)=N1.

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

The InChIKey is CPRWSYZXCFNSGG-LMSRTUJASA-N. The full InChI is InChI=1S/C29H26IN3O3S/c1-5-23-25(28(35)36-4)26(19-10-7-6-8-11-19)33-27(34)24(37-29(33)31-23)15-20-14-17(2)32(18(20)3)22-13-9-12-21(30)16-22/h6-16,26H,5H2,1-4H3/b24-15-/t26-/m1/s1.

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

methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-ethyl-2-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126049204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).