3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride

C14H14ClNS — CID 163329939

IUPAC3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
SMILESCC[n+]1c(C)sc2c3ccccc3ccc21.[Cl-]
InChIInChI=1S/C14H14NS.ClH/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyQVRZGJZNNIMCKE-UHFFFAOYSA-M
MW263.79 g/mol
LogP0.67
Rot. Bonds1

About 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride

3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride (PubChem CID 163329939) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride.

Molecular Properties

Compound Name3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
PubChem CID163329939
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
SMILESCC[n+]1c(C)sc2c3ccccc3ccc21.[Cl-]
InChIInChI=1S/C14H14NS.ClH/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyQVRZGJZNNIMCKE-UHFFFAOYSA-M
XLogP0.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 50.67
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-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid
CID 90179012
3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide
CID 11098381
3-ethyl-2-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-3-ium
CID 793046
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
CID 70942833
3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
CID 57376392
1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide
CID 126467920
2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
CID 3919848
10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
1-ethyl-2-methylthieno[3,2-d][1,3]thiazol-1-ium
CID 13216386
(2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide
CID 135501254
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 135485842

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride?
The IUPAC name of 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride (CID 163329939) is 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride.
What is the SMILES notation for 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride?
The canonical SMILES for 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride is CC[n+]1c(C)sc2c3ccccc3ccc21.[Cl-].
What is the InChIKey of 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride?
The InChIKey is QVRZGJZNNIMCKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NS.ClH/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride?
3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride has a molecular weight of 263.79 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride is sourced from PubChem (CID 163329939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).