2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol

C20H22N2OS — CID 121278374

IUPAC2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
SMILESCCCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-13-22(14-15-23)17-10-7-16(8-11-17)9-12-20-21-18-5-3-4-6-19(18)24-20/h3-12,23H,2,13-15H2,1H3/b12-9+
InChIKeyIUWAAFLMEHVHRP-FMIVXFBMSA-N
MW338.48 g/mol
LogP4.68
Rot. Bonds7

About 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol (PubChem CID 121278374) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
PubChem CID121278374
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
SMILESCCCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2OS/c1-2-13-22(14-15-23)17-10-7-16(8-11-17)9-12-20-21-18-5-3-4-6-19(18)24-20/h3-12,23H,2,13-15H2,1H3/b12-9+
InChIKeyIUWAAFLMEHVHRP-FMIVXFBMSA-N
XLogP4.68
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[N-(2-hydroxyethyl)-4-[(1E,3E)-4-quinolin-2-ylbuta-1,3-dienyl]anilino]ethanol
CID 141489653
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol (CID 121278374) is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol is CCCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol?
The InChIKey is IUWAAFLMEHVHRP-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-13-22(14-15-23)17-10-7-16(8-11-17)9-12-20-21-18-5-3-4-6-19(18)24-20/h3-12,23H,2,13-15H2,1H3/b12-9+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol?
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol has a molecular weight of 338.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol is sourced from PubChem (CID 121278374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).