2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid

C20H14N4O8S4 — CID 3328320

About 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid

2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid (PubChem CID 3328320) has the molecular formula C20H14N4O8S4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 3328320
• Molecular Formula: C20H14N4O8S4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 565.97
• IUPAC Name: 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1S(=O)(=O)Nc1nc(-c2csc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cs1
• InChI: InChI=1S/C20H14N4O8S4/c25-17(26)11-5-1-3-7-15(11)35(29,30)23-19-21-13(9-33-19)14-10-34-20(22-14)24-36(31,32)16-8-4-2-6-12(16)18(27)28/h1-10H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
• InChIKey: ZSKHJDNBCLQCQC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 192.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid (CID 3328320) is 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)Nc1nc(-c2csc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cs1.

What is the InChIKey of 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?

The InChIKey is ZSKHJDNBCLQCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O8S4/c25-17(26)11-5-1-3-7-15(11)35(29,30)23-19-21-13(9-33-19)14-10-34-20(22-14)24-36(31,32)16-8-4-2-6-12(16)18(27)28/h1-10H,(H,21,23)(H,22,24)(H,25,26)(H,27,28).

What are the key properties of 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid?

2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid has a molecular weight of 566.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3328320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).