1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C26H28N4O2S — CID 58494114

About 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58494114) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 58494114
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc(CN4CC(C(=O)O)C4)c3CC)ns2)ccc1CC(C)C
• InChI: InChI=1S/C26H28N4O2S/c1-5-21-19(13-30-14-20(15-30)26(31)32)7-6-8-22(21)24-28-25(33-29-24)18-10-9-17(11-16(2)3)23(12-18)27-4/h6-10,12,16,20H,5,11,13-15H2,1-3H3,(H,31,32)
• InChIKey: KXLLMHOFNXXOQM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58494114) is 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is [C-]#[N+]c1cc(-c2nc(-c3cccc(CN4CC(C(=O)O)C4)c3CC)ns2)ccc1CC(C)C.

What is the InChIKey of 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is KXLLMHOFNXXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-5-21-19(13-30-14-20(15-30)26(31)32)7-6-8-22(21)24-28-25(33-29-24)18-10-9-17(11-16(2)3)23(12-18)27-4/h6-10,12,16,20H,5,11,13-15H2,1-3H3,(H,31,32).

What are the key properties of 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58494114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).