2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol

C20H23N2OS+ — CID 177467082

IUPAC2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C20H23N2OS/c1-3-22(14-15-23)17-11-8-16(9-12-17)10-13-20-21(2)18-6-4-5-7-19(18)24-20/h4-13,23H,3,14-15H2,1-2H3/q+1
InChIKeyCDJCUBWPKKVBQP-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.71
Rot. Bonds6

About 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol

2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol (PubChem CID 177467082) has the molecular formula C20H23N2OS+ and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
PubChem CID177467082
Molecular FormulaC20H23N2OS+
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C20H23N2OS/c1-3-22(14-15-23)17-11-8-16(9-12-17)10-13-20-21(2)18-6-4-5-7-19(18)24-20/h4-13,23H,3,14-15H2,1-2H3/q+1
InChIKeyCDJCUBWPKKVBQP-UHFFFAOYSA-N
XLogP3.71
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 87598806
S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate
CID 76577055
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 177446051
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol (CID 177467082) is 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol is CCN(CCO)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol?
The InChIKey is CDJCUBWPKKVBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2OS/c1-3-22(14-15-23)17-11-8-16(9-12-17)10-13-20-21(2)18-6-4-5-7-19(18)24-20/h4-13,23H,3,14-15H2,1-2H3/q+1.
What are the key properties of 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol?
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol has a molecular weight of 339.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol is sourced from PubChem (CID 177467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).