[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C25H29F3N2O5S — CID 70203995

IUPAC[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESNC(CCCCCCOCCc1ccc(O)cc1)Cc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)sc12
InChIInChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-11-8-17(22-21(20)30-24(33)36-22)15-18(29)5-3-1-2-4-13-34-14-12-16-6-9-19(31)10-7-16/h6-11,18,31H,1-5,12-15,29H2,(H,30,33)
InChIKeyIYEWLBASPAYISX-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.84
Rot. Bonds13

About [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 70203995) has the molecular formula C25H29F3N2O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID70203995
Molecular FormulaC25H29F3N2O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESNC(CCCCCCOCCc1ccc(O)cc1)Cc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)sc12
InChIInChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-11-8-17(22-21(20)30-24(33)36-22)15-18(29)5-3-1-2-4-13-34-14-12-16-6-9-19(31)10-7-16/h6-11,18,31H,1-5,12-15,29H2,(H,30,33)
InChIKeyIYEWLBASPAYISX-UHFFFAOYSA-N
XLogP4.84
TPSA114.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.84
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-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 70203995) is [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is NC(CCCCCCOCCc1ccc(O)cc1)Cc1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)sc12.
What is the InChIKey of [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is IYEWLBASPAYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c26-25(27,28)23(32)35-20-11-8-17(22-21(20)30-24(33)36-22)15-18(29)5-3-1-2-4-13-34-14-12-16-6-9-19(31)10-7-16/h6-11,18,31H,1-5,12-15,29H2,(H,30,33).
What are the key properties of [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 526.58 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-amino-8-[2-(4-hydroxyphenyl)ethoxy]octyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70203995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).