3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide

C18H14BrNS — CID 2843279

IUPAC3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide
SMILES[Br-].c1ccc2c(C[n+]3csc4ccccc43)cccc2c1
InChIInChI=1S/C18H14NS.BrH/c1-2-9-16-14(6-1)7-5-8-15(16)12-19-13-20-18-11-4-3-10-17(18)19;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyGSOXGUOFGGTKAV-UHFFFAOYSA-M
MW356.29 g/mol
LogP1.39
Rot. Bonds2

About 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide

3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide (PubChem CID 2843279) has the molecular formula C18H14BrNS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide
PubChem CID2843279
Molecular FormulaC18H14BrNS
Molecular Weight356.29 g/mol
Exact Mass355.00
IUPAC Name3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide
SMILES[Br-].c1ccc2c(C[n+]3csc4ccccc43)cccc2c1
InChIInChI=1S/C18H14NS.BrH/c1-2-9-16-14(6-1)7-5-8-15(16)12-19-13-20-18-11-4-3-10-17(18)19;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyGSOXGUOFGGTKAV-UHFFFAOYSA-M
XLogP1.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide (CID 2843279) is 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide is [Br-].c1ccc2c(C[n+]3csc4ccccc43)cccc2c1.
What is the InChIKey of 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide?
The InChIKey is GSOXGUOFGGTKAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14NS.BrH/c1-2-9-16-14(6-1)7-5-8-15(16)12-19-13-20-18-11-4-3-10-17(18)19;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide?
3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide has a molecular weight of 356.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 2843279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).