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

C27H30N4O2S — CID 58494118

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

1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 58494118) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
• PubChem CID: 58494118
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc(CCN4CC(C(=O)O)C4)c3CC)ns2)ccc1CC(C)C
• InChI: InChI=1S/C27H30N4O2S/c1-5-22-18(11-12-31-15-21(16-31)27(32)33)7-6-8-23(22)25-29-26(34-30-25)20-10-9-19(13-17(2)3)24(14-20)28-4/h6-10,14,17,21H,5,11-13,15-16H2,1-3H3,(H,32,33)
• InChIKey: ZJCVNLDUPZFAOH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.74
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-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (CID 58494118) is 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is [C-]#[N+]c1cc(-c2nc(-c3cccc(CCN4CC(C(=O)O)C4)c3CC)ns2)ccc1CC(C)C.

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

The InChIKey is ZJCVNLDUPZFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-22-18(11-12-31-15-21(16-31)27(32)33)7-6-8-23(22)25-29-26(34-30-25)20-10-9-19(13-17(2)3)24(14-20)28-4/h6-10,14,17,21H,5,11-13,15-16H2,1-3H3,(H,32,33).

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

1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 474.63 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58494118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).