N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide

C26H25BrN2OS — CID 5344910

IUPACN-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide
SMILESCCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H24N2OS.BrH/c1-3-29-24-16-14-22(15-17-24)27-20(2)18-26-28(23-12-8-5-9-13-23)25(19-30-26)21-10-6-4-7-11-21;/h4-19H,3H2,1-2H3;1H
InChIKeyZHKSCPQACJHDFA-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.57
Rot. Bonds7

About N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide

N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide (PubChem CID 5344910) has the molecular formula C26H25BrN2OS and a molecular weight of 493.47 g/mol. Its IUPAC name is N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide
PubChem CID5344910
Molecular FormulaC26H25BrN2OS
Molecular Weight493.47 g/mol
Exact Mass492.09
IUPAC NameN-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide
SMILESCCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H24N2OS.BrH/c1-3-29-24-16-14-22(15-17-24)27-20(2)18-26-28(23-12-8-5-9-13-23)25(19-30-26)21-10-6-4-7-11-21;/h4-19H,3H2,1-2H3;1H
InChIKeyZHKSCPQACJHDFA-UHFFFAOYSA-N
XLogP3.57
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide?
The IUPAC name of N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide (CID 5344910) is N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide.
What is the SMILES notation for N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide?
The canonical SMILES for N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide is CCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-].
What is the InChIKey of N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide?
The InChIKey is ZHKSCPQACJHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS.BrH/c1-3-29-24-16-14-22(15-17-24)27-20(2)18-26-28(23-12-8-5-9-13-23)25(19-30-26)21-10-6-4-7-11-21;/h4-19H,3H2,1-2H3;1H.
What are the key properties of N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide?
N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide has a molecular weight of 493.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-diphenyl-1,3-thiazol-3-ium-2-yl)prop-1-en-2-yl]-4-ethoxyaniline bromide is sourced from PubChem (CID 5344910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).