ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C24H17I2N3O3S — CID 40734986

About ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 40734986) has the molecular formula C24H17I2N3O3S and a molecular weight of 681.29 g/mol. Its IUPAC name is ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 40734986
• Molecular Formula: C24H17I2N3O3S
• Molecular Weight: 681.29 g/mol
• Exact Mass: 680.91
• IUPAC Name: ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2s/c(=C/c3ccccc3I)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1I
• InChI: InChI=1S/C24H17I2N3O3S/c1-2-32-24(31)20-19(14-8-4-6-10-17(14)26)15(12-27)21(28)29-22(30)18(33-23(20)29)11-13-7-3-5-9-16(13)25/h3-11,19H,2,28H2,1H3/b18-11+/t19-/m1/s1
• InChIKey: OTDQHKCCDZGGCS-WAGPWIPHSA-N
• XLogP: 3.11
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.29
LogP ≤ 5	3.11
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 ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 40734986) is ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2s/c(=C/c3ccccc3I)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1I.

What is the InChIKey of ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is OTDQHKCCDZGGCS-WAGPWIPHSA-N. The full InChI is InChI=1S/C24H17I2N3O3S/c1-2-32-24(31)20-19(14-8-4-6-10-17(14)26)15(12-27)21(28)29-22(30)18(33-23(20)29)11-13-7-3-5-9-16(13)25/h3-11,19H,2,28H2,1H3/b18-11+/t19-/m1/s1.

What are the key properties of ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 681.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 40734986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).