3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

C22H15BrFIN4O5S2 — CID 75283320

About 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 75283320) has the molecular formula C22H15BrFIN4O5S2 and a molecular weight of 705.33 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
• PubChem CID: 75283320
• Molecular Formula: C22H15BrFIN4O5S2
• Molecular Weight: 705.33 g/mol
• Exact Mass: 703.87
• IUPAC Name: 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
• SMILES: O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12
• InChI: InChI=1S/C22H15BrFIN4O5S2/c23-15-7-11(1-4-16(15)24)8-18(22(31)32)28-20(30)13-3-2-12(25)9-17(13)29-36(33,34)21-14-10-27-35-19(14)5-6-26-21/h1-7,9-10,18,29H,8H2,(H,28,30)(H,31,32)
• InChIKey: COVIWEYLBIBIOG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 138.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.33
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (CID 75283320) is 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12.

What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The InChIKey is COVIWEYLBIBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFIN4O5S2/c23-15-7-11(1-4-16(15)24)8-18(22(31)32)28-20(30)13-3-2-12(25)9-17(13)29-36(33,34)21-14-10-27-35-19(14)5-6-26-21/h1-7,9-10,18,29H,8H2,(H,28,30)(H,31,32).

What are the key properties of 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 705.33 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 75283320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).