2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H18BrF6NO3S — CID 11657313

IUPAC2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(OCCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18BrF6NO3S/c26-17-6-2-15(3-7-17)22-20-11-10-19(14-21(20)37-33-22)36-13-1-12-35-18-8-4-16(5-9-18)23(34,24(27,28)29)25(30,31)32/h2-11,14,34H,1,12-13H2
InChIKeyUIKPUTXUDKAKRY-UHFFFAOYSA-N
MW606.38 g/mol
LogP7.89
Rot. Bonds8

About 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11657313) has the molecular formula C25H18BrF6NO3S and a molecular weight of 606.38 g/mol. Its IUPAC name is 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11657313
Molecular FormulaC25H18BrF6NO3S
Molecular Weight606.38 g/mol
Exact Mass605.01
IUPAC Name2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(OCCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18BrF6NO3S/c26-17-6-2-15(3-7-17)22-20-11-10-19(14-21(20)37-33-22)36-13-1-12-35-18-8-4-16(5-9-18)23(34,24(27,28)29)25(30,31)32/h2-11,14,34H,1,12-13H2
InChIKeyUIKPUTXUDKAKRY-UHFFFAOYSA-N
XLogP7.89
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.38
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11657313) is 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(OCCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UIKPUTXUDKAKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF6NO3S/c26-17-6-2-15(3-7-17)22-20-11-10-19(14-21(20)37-33-22)36-13-1-12-35-18-8-4-16(5-9-18)23(34,24(27,28)29)25(30,31)32/h2-11,14,34H,1,12-13H2.
What are the key properties of 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 606.38 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11657313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).