(2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H27I2N3O4S — CID 126086890

About (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126086890) has the molecular formula C35H27I2N3O4S and a molecular weight of 839.49 g/mol. Its IUPAC name is (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126086890
• Molecular Formula: C35H27I2N3O4S
• Molecular Weight: 839.49 g/mol
• Exact Mass: 838.98
• IUPAC Name: (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5ccccc5)c(I)c4)c(=O)n32)cc1
• InChI: InChI=1S/C35H27I2N3O4S/c1-21-30(33(41)39-25-11-7-4-8-12-25)31(24-13-15-26(43-2)16-14-24)40-34(42)29(45-35(40)38-21)19-23-17-27(36)32(28(37)18-23)44-20-22-9-5-3-6-10-22/h3-19,31H,20H2,1-2H3,(H,39,41)/b29-19+/t31-/m1/s1
• InChIKey: IKCKGTCMZYIJCL-ASUJOLEISA-N
• XLogP: 6.67
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.49
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126086890) is (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5ccccc5)c(I)c4)c(=O)n32)cc1.

What is the InChIKey of (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is IKCKGTCMZYIJCL-ASUJOLEISA-N. The full InChI is InChI=1S/C35H27I2N3O4S/c1-21-30(33(41)39-25-11-7-4-8-12-25)31(24-13-15-26(43-2)16-14-24)40-34(42)29(45-35(40)38-21)19-23-17-27(36)32(28(37)18-23)44-20-22-9-5-3-6-10-22/h3-19,31H,20H2,1-2H3,(H,39,41)/b29-19+/t31-/m1/s1.

What are the key properties of (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 839.49 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126086890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).