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

C19H21N2S+ — CID 6183972

IUPAC4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyYWCGKTACGSLWSG-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.45
Rot. Bonds4

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

4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 6183972) has the molecular formula C19H21N2S+ and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID6183972
Molecular FormulaC19H21N2S+
Molecular Weight309.46 g/mol
Exact Mass309.14
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyYWCGKTACGSLWSG-UHFFFAOYSA-N
XLogP4.45
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 6183972) is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is YWCGKTACGSLWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 309.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 6183972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).