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

C24H23N2S+ — CID 53315285

IUPAC4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1
InChIKeyMCSGBFSEMVWBMB-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.47
Rot. Bonds5

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

4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 53315285) has the molecular formula C24H23N2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID53315285
Molecular FormulaC24H23N2S+
Molecular Weight371.53 g/mol
Exact Mass371.16
IUPAC Name4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1
InChIKeyMCSGBFSEMVWBMB-UHFFFAOYSA-N
XLogP5.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.47
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-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 53315285) is 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is MCSGBFSEMVWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1.
What are the key properties of 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 371.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 53315285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).