2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol

C32H35FN4OS2 — CID 90435838

About 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol

2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol (PubChem CID 90435838) has the molecular formula C32H35FN4OS2 and a molecular weight of 574.79 g/mol. Its IUPAC name is 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol
• PubChem CID: 90435838
• Molecular Formula: C32H35FN4OS2
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol
• SMILES: OCC/N=C/C=C\C=C(F)\C=C\c1ccc(NCCSSCCNc2ccc(/C=C/c3ccccn3)cc2)cc1
• InChI: InChI=1S/C32H35FN4OS2/c33-29(5-1-3-19-34-21-24-38)13-7-27-9-15-31(16-10-27)36-22-25-39-40-26-23-37-32-17-11-28(12-18-32)8-14-30-6-2-4-20-35-30/h1-20,36-38H,21-26H2/b3-1-,13-7+,14-8+,29-5-,34-19+
• InChIKey: PQPFMZNLZFDDSH-BBWGZYOPSA-N
• XLogP: 7.64
• TPSA: 69.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol?

The IUPAC name of 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol (CID 90435838) is 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol.

What is the SMILES notation for 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol?

The canonical SMILES for 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol is OCC/N=C/C=C\C=C(F)\C=C\c1ccc(NCCSSCCNc2ccc(/C=C/c3ccccn3)cc2)cc1.

What is the InChIKey of 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol?

The InChIKey is PQPFMZNLZFDDSH-BBWGZYOPSA-N. The full InChI is InChI=1S/C32H35FN4OS2/c33-29(5-1-3-19-34-21-24-38)13-7-27-9-15-31(16-10-27)36-22-25-39-40-26-23-37-32-17-11-28(12-18-32)8-14-30-6-2-4-20-35-30/h1-20,36-38H,21-26H2/b3-1-,13-7+,14-8+,29-5-,34-19+.

What are the key properties of 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol?

2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol has a molecular weight of 574.79 g/mol, XLogP of 7.64, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z,4Z,6E)-5-fluoro-7-[4-[2-[2-[4-[(E)-2-pyridin-2-ylethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]hepta-2,4,6-trienylidene]amino]ethanol is sourced from PubChem (CID 90435838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).