[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C25H29F3N2O5S — CID 67715555

IUPAC[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(CCNCCCCCCOCCc2ccc(O)cc2)c2sc(=O)[nH]c12)C(F)(F)F
InChIInChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-10-7-18(22-21(20)30-24(33)36-22)11-14-29-13-3-1-2-4-15-34-16-12-17-5-8-19(31)9-6-17/h5-10,29,31H,1-4,11-16H2,(H,30,33)
InChIKeyPXWDSCJKUSGFSE-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.71
Rot. Bonds14

About [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 67715555) has the molecular formula C25H29F3N2O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID67715555
Molecular FormulaC25H29F3N2O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(CCNCCCCCCOCCc2ccc(O)cc2)c2sc(=O)[nH]c12)C(F)(F)F
InChIInChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-10-7-18(22-21(20)30-24(33)36-22)11-14-29-13-3-1-2-4-15-34-16-12-17-5-8-19(31)9-6-17/h5-10,29,31H,1-4,11-16H2,(H,30,33)
InChIKeyPXWDSCJKUSGFSE-UHFFFAOYSA-N
XLogP4.71
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 67715555) is [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(CCNCCCCCCOCCc2ccc(O)cc2)c2sc(=O)[nH]c12)C(F)(F)F.
What is the InChIKey of [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is PXWDSCJKUSGFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-10-7-18(22-21(20)30-24(33)36-22)11-14-29-13-3-1-2-4-15-34-16-12-17-5-8-19(31)9-6-17/h5-10,29,31H,1-4,11-16H2,(H,30,33).
What are the key properties of [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 526.58 g/mol, XLogP of 4.71, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67715555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).