2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole

C27H36FNOS — CID 19100383

IUPAC2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole
SMILESCCCCCCc1ccc2nc(-c3ccc(OCC(F)CCCCCC)cc3)sc2c1
InChIInChI=1S/C27H36FNOS/c1-3-5-7-9-11-21-13-18-25-26(19-21)31-27(29-25)22-14-16-24(17-15-22)30-20-23(28)12-10-8-6-4-2/h13-19,23H,3-12,20H2,1-2H3
InChIKeyXGKPLSDYRCSHFG-UHFFFAOYSA-N
MW441.66 g/mol
LogP8.77
Rot. Bonds14

About 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole

2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole (PubChem CID 19100383) has the molecular formula C27H36FNOS and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole
PubChem CID19100383
Molecular FormulaC27H36FNOS
Molecular Weight441.66 g/mol
Exact Mass441.25
IUPAC Name2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole
SMILESCCCCCCc1ccc2nc(-c3ccc(OCC(F)CCCCCC)cc3)sc2c1
InChIInChI=1S/C27H36FNOS/c1-3-5-7-9-11-21-13-18-25-26(19-21)31-27(29-25)22-14-16-24(17-15-22)30-20-23(28)12-10-8-6-4-2/h13-19,23H,3-12,20H2,1-2H3
InChIKeyXGKPLSDYRCSHFG-UHFFFAOYSA-N
XLogP8.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole (CID 19100383) is 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole is CCCCCCc1ccc2nc(-c3ccc(OCC(F)CCCCCC)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole?
The InChIKey is XGKPLSDYRCSHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNOS/c1-3-5-7-9-11-21-13-18-25-26(19-21)31-27(29-25)22-14-16-24(17-15-22)30-20-23(28)12-10-8-6-4-2/h13-19,23H,3-12,20H2,1-2H3.
What are the key properties of 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole?
2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole has a molecular weight of 441.66 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorooctoxy)phenyl]-6-hexyl-1,3-benzothiazole is sourced from PubChem (CID 19100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).