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

C20H22N2OS — CID 17422398

IUPAC2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H22N2OS/c1-3-22(12-13-23)17-10-8-16(15(2)14-17)9-11-20-21-18-6-4-5-7-19(18)24-20/h4-11,14,23H,3,12-13H2,1-2H3/b11-9+
InChIKeyXQROGOUHZZWHOR-PKNBQFBNSA-N
MW338.48 g/mol
LogP4.59
Rot. Bonds6

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

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol (PubChem CID 17422398) 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-ethyl-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
PubChem CID17422398
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H22N2OS/c1-3-22(12-13-23)17-10-8-16(15(2)14-17)9-11-20-21-18-6-4-5-7-19(18)24-20/h4-11,14,23H,3,12-13H2,1-2H3/b11-9+
InChIKeyXQROGOUHZZWHOR-PKNBQFBNSA-N
XLogP4.59
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.59
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

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
CID 73242246
2-[ethyl-(3-methylquinolin-2-yl)amino]ethanol
CID 63228987
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9257449
1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde
CID 88695216
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
CID 5477220

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol (CID 17422398) is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol is CCN(CCO)c1ccc(/C=C/c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol?
The InChIKey is XQROGOUHZZWHOR-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-22(12-13-23)17-10-8-16(15(2)14-17)9-11-20-21-18-6-4-5-7-19(18)24-20/h4-11,14,23H,3,12-13H2,1-2H3/b11-9+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol?
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol has a molecular weight of 338.48 g/mol, XLogP of 4.59, 6 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-ethyl-3-methylanilino]ethanol is sourced from PubChem (CID 17422398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).