4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C25H30N4O3S2 — CID 143433630

About 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 143433630) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 143433630
• Molecular Formula: C25H30N4O3S2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CC(C)=C(COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1)/N=C(\C)c1ccc(C)cc1
• InChI: InChI=1S/C25H30N4O3S2/c1-16(2)23(26-19(6)20-9-7-18(5)8-10-20)15-32-21-11-13-22(14-12-21)34(30,31)29-25-28-27-24(33-25)17(3)4/h7-14,17H,15H2,1-6H3,(H,28,29)/b26-19+
• InChIKey: XIQGTTGJUMNUBT-LGUFXXKBSA-N
• XLogP: 5.95
• TPSA: 93.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 143433630) is 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CC(C)=C(COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1)/N=C(\C)c1ccc(C)cc1.

What is the InChIKey of 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is XIQGTTGJUMNUBT-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-16(2)23(26-19(6)20-9-7-18(5)8-10-20)15-32-21-11-13-22(14-12-21)34(30,31)29-25-28-27-24(33-25)17(3)4/h7-14,17H,15H2,1-6H3,(H,28,29)/b26-19+.

What are the key properties of 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 498.67 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-2-[1-(4-methylphenyl)ethylideneamino]but-2-enoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 143433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).