2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole

C13H10N2S — CID 11790904

IUPAC2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc[nH]1
InChIInChI=1S/C13H10N2S/c1-2-6-12-11(5-1)15-13(16-12)8-7-10-4-3-9-14-10/h1-9,14H/b8-7+
InChIKeyGJRBQWVNDXPHBL-BQYQJAHWSA-N
MW226.30 g/mol
LogP3.79
Rot. Bonds2

About 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 11790904) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID11790904
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc[nH]1
InChIInChI=1S/C13H10N2S/c1-2-6-12-11(5-1)15-13(16-12)8-7-10-4-3-9-14-10/h1-9,14H/b8-7+
InChIKeyGJRBQWVNDXPHBL-BQYQJAHWSA-N
XLogP3.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 7966865
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
N-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methylaniline
CID 158212978
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole (CID 11790904) is 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1ccc[nH]1.
What is the InChIKey of 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is GJRBQWVNDXPHBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10N2S/c1-2-6-12-11(5-1)15-13(16-12)8-7-10-4-3-9-14-10/h1-9,14H/b8-7+.
What are the key properties of 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 226.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 11790904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).