2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol

C26H26FN3O3S — CID 152974132

About 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol

2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol (PubChem CID 152974132) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol
• PubChem CID: 152974132
• Molecular Formula: C26H26FN3O3S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol
• SMILES: Oc1ccc2nc(-c3ccc(/C=C/c4ccc(NCCOCCOCCF)nc4)cc3)sc2c1
• InChI: InChI=1S/C26H26FN3O3S/c27-11-13-32-15-16-33-14-12-28-25-10-5-20(18-29-25)2-1-19-3-6-21(7-4-19)26-30-23-9-8-22(31)17-24(23)34-26/h1-10,17-18,31H,11-16H2,(H,28,29)/b2-1+
• InChIKey: UTBJWKSABRJPLO-OWOJBTEDSA-N
• XLogP: 5.65
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol?

The IUPAC name of 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol (CID 152974132) is 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol.

What is the SMILES notation for 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol?

The canonical SMILES for 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol is Oc1ccc2nc(-c3ccc(/C=C/c4ccc(NCCOCCOCCF)nc4)cc3)sc2c1.

What is the InChIKey of 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol?

The InChIKey is UTBJWKSABRJPLO-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c27-11-13-32-15-16-33-14-12-28-25-10-5-20(18-29-25)2-1-19-3-6-21(7-4-19)26-30-23-9-8-22(31)17-24(23)34-26/h1-10,17-18,31H,11-16H2,(H,28,29)/b2-1+.

What are the key properties of 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol?

2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol has a molecular weight of 479.58 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 152974132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).