ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide

C15H14BrN3O2S — CID 21233430

IUPACethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](Cc2ccc3nsnc3c2)cc1.[Br-]
InChIInChI=1S/C15H14N3O2S.BrH/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13-14(9-11)17-21-16-13;/h3-9H,2,10H2,1H3;1H/q+1;/p-1
InChIKeyPDHLZAYKMZMGMI-UHFFFAOYSA-M
MW380.27 g/mol
LogP-0.79
Rot. Bonds4

About ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide

ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide (PubChem CID 21233430) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide
PubChem CID21233430
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Nameethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](Cc2ccc3nsnc3c2)cc1.[Br-]
InChIInChI=1S/C15H14N3O2S.BrH/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13-14(9-11)17-21-16-13;/h3-9H,2,10H2,1H3;1H/q+1;/p-1
InChIKeyPDHLZAYKMZMGMI-UHFFFAOYSA-M
XLogP-0.79
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate
CID 11824813
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 1-trimethylsilylpyridin-1-ium-4-carboxylate;hydrochloride
CID 126957330
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
CID 126423596
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58031406
CID 158970570
CID 158970570
ethyl 4-aminobenzoate
CID 2337
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate
CID 70204357
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158283762

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide?
The IUPAC name of ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide (CID 21233430) is ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide.
What is the SMILES notation for ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide?
The canonical SMILES for ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide is CCOC(=O)c1cc[n+](Cc2ccc3nsnc3c2)cc1.[Br-].
What is the InChIKey of ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide?
The InChIKey is PDHLZAYKMZMGMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O2S.BrH/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13-14(9-11)17-21-16-13;/h3-9H,2,10H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide?
ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide has a molecular weight of 380.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide is sourced from PubChem (CID 21233430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).