2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole

C19H15N2S+ — CID 759467

IUPAC2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole
SMILESc1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19/h1-13H,14H2/q+1
InChIKeyORONZDNPGWKLDX-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.30
Rot. Bonds3

About 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole

2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole (PubChem CID 759467) has the molecular formula C19H15N2S+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole
PubChem CID759467
Molecular FormulaC19H15N2S+
Molecular Weight303.41 g/mol
Exact Mass303.10
IUPAC Name2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole
SMILESc1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19/h1-13H,14H2/q+1
InChIKeyORONZDNPGWKLDX-UHFFFAOYSA-N
XLogP4.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
3,3'-Diethyl-9-methylthiacarbocyanine iodide
CID 6364517
2-Phenylbenzothiazole
CID 13439
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Fatostatin
CID 1889993
4-Phenyl-2-(4-pyridyl)thiazole
CID 738483
AC 93253
CID 16078948
2-(2-Pyridinyl)benzothiazole
CID 12856
4-Phenyl-2-(pyridin-3-yl)thiazole
CID 701015

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole (CID 759467) is 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole is c1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole?
The InChIKey is ORONZDNPGWKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2S/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19/h1-13H,14H2/q+1.
What are the key properties of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole?
2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole has a molecular weight of 303.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 759467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).