4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide

C13H18INO2S — CID 2857787

IUPAC4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
SMILESCCC[n+]1c(C)sc2c(OC)ccc(OC)c21.[I-]
InChIInChI=1S/C13H18NO2S.HI/c1-5-8-14-9(2)17-13-11(16-4)7-6-10(15-3)12(13)14;/h6-7H,5,8H2,1-4H3;1H/q+1;/p-1
InChIKeyTYDWYQWCNOZMJE-UHFFFAOYSA-M
MW379.26 g/mol
LogP-0.07
Rot. Bonds4

About 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide

4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide (PubChem CID 2857787) has the molecular formula C13H18INO2S and a molecular weight of 379.26 g/mol. Its IUPAC name is 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
PubChem CID2857787
Molecular FormulaC13H18INO2S
Molecular Weight379.26 g/mol
Exact Mass379.01
IUPAC Name4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
SMILESCCC[n+]1c(C)sc2c(OC)ccc(OC)c21.[I-]
InChIInChI=1S/C13H18NO2S.HI/c1-5-8-14-9(2)17-13-11(16-4)7-6-10(15-3)12(13)14;/h6-7H,5,8H2,1-4H3;1H/q+1;/p-1
InChIKeyTYDWYQWCNOZMJE-UHFFFAOYSA-M
XLogP-0.07
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4,7-dimethoxy-1,3-benzothiazole
CID 2049882
5-Methoxy-2,3-dimethylbenzothiazol-3-ium iodide
CID 15811945
4,7-Dimethoxy-1,3-benzothiazol-2-amine
CID 2049898
4,7-Dimethoxy-2-piperidin-1-yl-1,3-benzothiazole
CID 3240141
3-ethyl-5-methoxy-2-[(1Z)-2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium
CID 1625316
4,7-Diethoxy-2-methyl-1,3-benzothiazole
CID 762833
4,7-Dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
CID 3238013
3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium
CID 5556006
3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium
CID 6989672
3-Ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium
CID 830251
2-(5-Methoxy-2-methylbenzothiazol-3-yl)ethan-1-ol
CID 762815
5-Methoxy-2,3-dimethylbenzothiazole
CID 679603

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide (CID 2857787) is 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide is CCC[n+]1c(C)sc2c(OC)ccc(OC)c21.[I-].
What is the InChIKey of 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is TYDWYQWCNOZMJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NO2S.HI/c1-5-8-14-9(2)17-13-11(16-4)7-6-10(15-3)12(13)14;/h6-7H,5,8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide?
4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 379.26 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 2857787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).