2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole

C16H12N2S — CID 155776746

IUPAC2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
SMILESC(C=Cc1nc2ccccc2s1)=Cc1ccccn1
InChIInChI=1S/C16H12N2S/c1(7-13-8-5-6-12-17-13)4-11-16-18-14-9-2-3-10-15(14)19-16/h1-12H
InChIKeyBPZQYGSWBYOQEV-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole

2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole (PubChem CID 155776746) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
PubChem CID155776746
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole
SMILESC(C=Cc1nc2ccccc2s1)=Cc1ccccn1
InChIInChI=1S/C16H12N2S/c1(7-13-8-5-6-12-17-13)4-11-16-18-14-9-2-3-10-15(14)19-16/h1-12H
InChIKeyBPZQYGSWBYOQEV-UHFFFAOYSA-N
XLogP4.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
2-(4-pyridin-2-ylbuta-1,3-dienyl)quinoline
CID 91436844
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
(E)-N-(1,3-benzothiazol-2-ylsulfanyl)-1-pyridin-2-ylmethanimine
CID 134997467
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
(2E)-5-pyridin-2-ylpenta-2,4-dienal
CID 87959329
2-[(E)-2-(2-pyridin-4-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzothiazole
CID 166231756

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole (CID 155776746) is 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole is C(C=Cc1nc2ccccc2s1)=Cc1ccccn1.
What is the InChIKey of 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole?
The InChIKey is BPZQYGSWBYOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c1(7-13-8-5-6-12-17-13)4-11-16-18-14-9-2-3-10-15(14)19-16/h1-12H.
What are the key properties of 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole?
2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole has a molecular weight of 264.35 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylbuta-1,3-dienyl)-1,3-benzothiazole is sourced from PubChem (CID 155776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).