[3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate

C26H27N3O6S2 — CID 24999809

About [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate

[3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate (PubChem CID 24999809) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
• PubChem CID: 24999809
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC(CO)Oc2ccc3nc(/C=C/c4cnc(N5CCCC5)s4)oc3c2)cc1
• InChI: InChI=1S/C26H27N3O6S2/c1-18-4-8-22(9-5-18)37(31,32)33-17-20(16-30)34-19-6-10-23-24(14-19)35-25(28-23)11-7-21-15-27-26(36-21)29-12-2-3-13-29/h4-11,14-15,20,30H,2-3,12-13,16-17H2,1H3/b11-7+
• InChIKey: MILCEPPTDWKBIB-YRNVUSSQSA-N
• XLogP: 4.51
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?

The IUPAC name of [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate (CID 24999809) is [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CO)Oc2ccc3nc(/C=C/c4cnc(N5CCCC5)s4)oc3c2)cc1.

What is the InChIKey of [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?

The InChIKey is MILCEPPTDWKBIB-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-18-4-8-22(9-5-18)37(31,32)33-17-20(16-30)34-19-6-10-23-24(14-19)35-25(28-23)11-7-21-15-27-26(36-21)29-12-2-3-13-29/h4-11,14-15,20,30H,2-3,12-13,16-17H2,1H3/b11-7+.

What are the key properties of [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?

[3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate has a molecular weight of 541.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24999809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).