2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride

C14H12ClNS — CID 159728385

IUPAC2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
SMILESCc1sc2ccccc2[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C14H12NS.ClH/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyNAXOJBJGLGKWBB-UHFFFAOYSA-M
MW261.78 g/mol
LogP0.49
Rot. Bonds1

About 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride

2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride (PubChem CID 159728385) has the molecular formula C14H12ClNS and a molecular weight of 261.78 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
PubChem CID159728385
Molecular FormulaC14H12ClNS
Molecular Weight261.78 g/mol
Exact Mass261.04
IUPAC Name2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
SMILESCc1sc2ccccc2[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C14H12NS.ClH/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyNAXOJBJGLGKWBB-UHFFFAOYSA-M
XLogP0.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 50.49
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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Related Compounds

2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
5,10-diphenylphenazine-5,10-diium
CID 72766780
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
CID 126959540
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
2,4-dimethyl-3-phenyl-1,3-thiazol-3-ium iodide
CID 158148527
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
phenothiazin-10-ium 10-oxide
CID 91112491
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride (CID 159728385) is 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride is Cc1sc2ccccc2[n+]1-c1ccccc1.[Cl-].
What is the InChIKey of 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride?
The InChIKey is NAXOJBJGLGKWBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12NS.ClH/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11;/h2-10H,1H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride?
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride has a molecular weight of 261.78 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 159728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).