2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

C23H26N4O6S2 — CID 123508032

About 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 123508032) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 123508032
• Molecular Formula: C23H26N4O6S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: COc1ccc(-c2sc(NC(=O)N3CCCC3CO)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C23H26N4O6S2/c1-14-21(34-22(24-14)25-23(30)27-11-3-4-17(27)13-28)15-5-10-19(33-2)20(12-15)35(31,32)26-16-6-8-18(29)9-7-16/h5-10,12,17,26,28-29H,3-4,11,13H2,1-2H3,(H,24,25,30)
• InChIKey: IZWHLXLYYWTVDJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (CID 123508032) is 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is COc1ccc(-c2sc(NC(=O)N3CCCC3CO)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1.

What is the InChIKey of 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is IZWHLXLYYWTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-14-21(34-22(24-14)25-23(30)27-11-3-4-17(27)13-28)15-5-10-19(33-2)20(12-15)35(31,32)26-16-6-8-18(29)9-7-16/h5-10,12,17,26,28-29H,3-4,11,13H2,1-2H3,(H,24,25,30).

What are the key properties of 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?

2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123508032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).