2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate

C10H9NO2S — CID 21043322

IUPAC2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
SMILESCc1sc2cc(C(=O)[O-])ccc2[n+]1C
InChIInChI=1S/C10H9NO2S/c1-6-11(2)8-4-3-7(10(12)13)5-9(8)14-6/h3-5H,1-2H3
InChIKeyJRYGUTPUVASMCQ-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.40
Rot. Bonds1

About 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate

2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate (PubChem CID 21043322) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate.

Molecular Properties

Compound Name2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
PubChem CID21043322
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
SMILESCc1sc2cc(C(=O)[O-])ccc2[n+]1C
InChIInChI=1S/C10H9NO2S/c1-6-11(2)8-4-3-7(10(12)13)5-9(8)14-6/h3-5H,1-2H3
InChIKeyJRYGUTPUVASMCQ-UHFFFAOYSA-N
XLogP0.40
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
CID 22358461
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
magnesium naphthalene-2,6-dicarboxylate
CID 67200509

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate?
The IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate (CID 21043322) is 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate.
What is the SMILES notation for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate?
The canonical SMILES for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate is Cc1sc2cc(C(=O)[O-])ccc2[n+]1C.
What is the InChIKey of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate?
The InChIKey is JRYGUTPUVASMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-11(2)8-4-3-7(10(12)13)5-9(8)14-6/h3-5H,1-2H3.
What are the key properties of 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate?
2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate has a molecular weight of 207.25 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate is sourced from PubChem (CID 21043322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).