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

C17H16N2S — CID 5378081

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+
InChIKeyMVMOMSLTZMMLJR-FMIVXFBMSA-N
MW280.40 g/mol
LogP4.53
Rot. Bonds3

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

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 5378081) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID5378081
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+
InChIKeyMVMOMSLTZMMLJR-FMIVXFBMSA-N
XLogP4.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline (CID 5378081) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is MVMOMSLTZMMLJR-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 280.40 g/mol, XLogP of 4.53, 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 is sourced from PubChem (CID 5378081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).