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

• ChemBase ID: 158584
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: CN(C)c1ccc(cc1)/C=C/c1nc2ccccc2s1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/c1nc2c(s1)cccc2)C
• InChI: 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+
• InChIKey: MVMOMSLTZMMLJR-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
• Synonyms: trans-2-[4-(Dimethylamino)styryl]benzothiazole

Database IDs

• CAS Number: 144528-14-3
• MDL Number: MFCD00022883
• PubChem SID: 162252720; 24864447
• PubChem CID: 5378081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7151947
• LogD (pH = 7.4): 4.785735
• Log P: 4.786712
• Molar Refractivity: 86.4142 cm^3
• Polarizability: 33.69732 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205 °C(lit.)
• Absorption Wavelength: λmax 397 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H16N2S

DETAILS

Sigma Aldrich - 392359

Packaging
1 g in glass bottle