[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

C23H22N6O5S2 — CID 25037145

About [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 25037145) has the molecular formula C23H22N6O5S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
• PubChem CID: 25037145
• Molecular Formula: C23H22N6O5S2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.11
• IUPAC Name: [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C23H22N6O5S2/c1-3-19(34-22(31)16-6-4-15(5-7-16)20-24-12-13-25-20)21(30)26-17-8-10-18(11-9-17)36(32,33)29-23-28-27-14(2)35-23/h4-13,19H,3H2,1-2H3,(H,24,25)(H,26,30)(H,28,29)
• InChIKey: UDPHXOCOUQITNM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?

The IUPAC name of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 25037145) is [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?

The canonical SMILES for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1.

What is the InChIKey of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?

The InChIKey is UDPHXOCOUQITNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S2/c1-3-19(34-22(31)16-6-4-15(5-7-16)20-24-12-13-25-20)21(30)26-17-8-10-18(11-9-17)36(32,33)29-23-28-27-14(2)35-23/h4-13,19H,3H2,1-2H3,(H,24,25)(H,26,30)(H,28,29).

What are the key properties of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?

[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 526.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 25037145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).