4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline

C18H16N2S — CID 73097732

IUPAC4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
SMILESCNc1ccc(C=CC=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2S/c1-19-15-12-10-14(11-13-15)6-2-5-9-18-20-16-7-3-4-8-17(16)21-18/h2-13,19H,1H3
InChIKeyJDLDYIJZZHQADL-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.06
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline

4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline (PubChem CID 73097732) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
PubChem CID73097732
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
SMILESCNc1ccc(C=CC=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2S/c1-19-15-12-10-14(11-13-15)6-2-5-9-18-20-16-7-3-4-8-17(16)21-18/h2-13,19H,1H3
InChIKeyJDLDYIJZZHQADL-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 155583093
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
CID 155776746
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
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
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123964990

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline (CID 73097732) is 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline is CNc1ccc(C=CC=Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline?
The InChIKey is JDLDYIJZZHQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-19-15-12-10-14(11-13-15)6-2-5-9-18-20-16-7-3-4-8-17(16)21-18/h2-13,19H,1H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline?
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline has a molecular weight of 292.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline is sourced from PubChem (CID 73097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).