5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C27H24N2O6S — CID 56985533

About 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 56985533) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 56985533
• Molecular Formula: C27H24N2O6S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: C=C(NOCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H24N2O6S/c1-17(19-4-6-20(7-5-19)21-8-11-23-24(15-21)34-16-33-23)29-35-13-12-32-22-9-2-18(3-10-22)14-25-26(30)28-27(31)36-25/h2-11,15,29-30H,1,12-14,16H2,(H,28,31)
• InChIKey: ULYIXLANEWORMT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 56985533) is 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is C=C(NOCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is ULYIXLANEWORMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-17(19-4-6-20(7-5-19)21-8-11-23-24(15-21)34-16-33-23)29-35-13-12-32-22-9-2-18(3-10-22)14-25-26(30)28-27(31)36-25/h2-11,15,29-30H,1,12-14,16H2,(H,28,31).

What are the key properties of 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 504.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 56985533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).