2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C₂₄H₂₂N₄O₆S₂ — CID 121457843

About 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457843) has the molecular formula C₂₄H₂₂N₄O₆S₂ and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121457843
• Molecular Formula: C₂₄H₂₂N₄O₆S₂
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)cc1
• InChI: InChI=1S/C24H22N4O6S2/c25-36(32,33)18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-35-24)23(30)31)21-6-3-16(12-19(17)21)22(29)27-7-9-34-10-8-27/h1-6,12-14H,7-11H2,(H,30,31)(H2,25,32,33)
• InChIKey: GKITZJMDFVMHKT-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 144.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457843) is 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)cc1.

What is the InChIKey of 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GKITZJMDFVMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S2/c25-36(32,33)18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-35-24)23(30)31)21-6-3-16(12-19(17)21)22(29)27-7-9-34-10-8-27/h1-6,12-14H,7-11H2,(H,30,31)(H2,25,32,33).

What are the key properties of 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121457843 — identifiers, structure, computed properties (public domain)

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