2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide

C20H17BrN2S — CID 164614172

IUPAC2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
SMILESCC[n+]1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-]
InChIInChI=1S/C20H17N2S.BrH/c1-2-22-13-11-16(12-14-22)15-7-9-17(10-8-15)20-21-18-5-3-4-6-19(18)23-20;/h3-14H,2H2,1H3;1H/q+1;/p-1
InChIKeyCEQZNPINUVXKII-UHFFFAOYSA-M
MW397.34 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide

2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide (PubChem CID 164614172) has the molecular formula C20H17BrN2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide.

Molecular Properties

Compound Name2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
PubChem CID164614172
Molecular FormulaC20H17BrN2S
Molecular Weight397.34 g/mol
Exact Mass396.03
IUPAC Name2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
SMILESCC[n+]1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-]
InChIInChI=1S/C20H17N2S.BrH/c1-2-22-13-11-16(12-14-22)15-7-9-17(10-8-15)20-21-18-5-3-4-6-19(18)23-20;/h3-14H,2H2,1H3;1H/q+1;/p-1
InChIKeyCEQZNPINUVXKII-UHFFFAOYSA-M
XLogP1.94
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide?
The IUPAC name of 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide (CID 164614172) is 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide.
What is the SMILES notation for 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide?
The canonical SMILES for 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide is CC[n+]1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1.[Br-].
What is the InChIKey of 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide?
The InChIKey is CEQZNPINUVXKII-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N2S.BrH/c1-2-22-13-11-16(12-14-22)15-7-9-17(10-8-15)20-21-18-5-3-4-6-19(18)23-20;/h3-14H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide?
2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide has a molecular weight of 397.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide is sourced from PubChem (CID 164614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).