2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole

C11H9NS — CID 21425799

IUPAC2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
SMILESC=C/C=C/c1nc2ccccc2s1
InChIInChI=1S/C11H9NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-8H,1H2/b8-3+
InChIKeyGYMSRTFPLLSJBE-FPYGCLRLSA-N
MW187.27 g/mol
LogP3.50
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole

2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole (PubChem CID 21425799) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
PubChem CID21425799
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
SMILESC=C/C=C/c1nc2ccccc2s1
InChIInChI=1S/C11H9NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-8H,1H2/b8-3+
InChIKeyGYMSRTFPLLSJBE-FPYGCLRLSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
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
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
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
1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
CID 102287449
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
CID 11790904
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole (CID 21425799) is 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole is C=C/C=C/c1nc2ccccc2s1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole?
The InChIKey is GYMSRTFPLLSJBE-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H9NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-8H,1H2/b8-3+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole?
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole has a molecular weight of 187.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole is sourced from PubChem (CID 21425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).