4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane

C19H22N2S — CID 90760249

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
SMILESCC.CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2S.C2H6/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2/h3-12H,1-2H3;1-2H3/b12-9+;
InChIKeyDGNBCHAXFBOFSE-NBYYMMLRSA-N
MW310.47 g/mol
LogP5.56
Rot. Bonds3

About 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane (PubChem CID 90760249) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
PubChem CID90760249
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
SMILESCC.CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2S.C2H6/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2/h3-12H,1-2H3;1-2H3/b12-9+;
InChIKeyDGNBCHAXFBOFSE-NBYYMMLRSA-N
XLogP5.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]furan-2-yl]-N,N-dimethylaniline
CID 25136647
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-1-methylpyrrol-2-yl]-N,N-dimethylaniline
CID 25136669
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
4-(2-benzo[g][1,3]benzothiazol-2-ylethenyl)-N,N-dimethylaniline
CID 3551243
4-[(Z)-2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)ethenyl]-N,N-dimethylaniline
CID 92933845
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
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane (CID 90760249) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane is CC.CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane?
The InChIKey is DGNBCHAXFBOFSE-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H16N2S.C2H6/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2/h3-12H,1-2H3;1-2H3/b12-9+;.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane has a molecular weight of 310.47 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane is sourced from PubChem (CID 90760249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).