6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide

C10H12INOS — CID 15374646

IUPAC6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc2c(c1)sc(C)[n+]2C.[I-]
InChIInChI=1S/C10H12NOS.HI/c1-7-11(2)9-5-4-8(12-3)6-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyZBNJDMZUCLBEBP-UHFFFAOYSA-M
MW321.18 g/mol
LogP-0.95
Rot. Bonds1

About 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide

6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide (PubChem CID 15374646) has the molecular formula C10H12INOS and a molecular weight of 321.18 g/mol. Its IUPAC name is 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
PubChem CID15374646
Molecular FormulaC10H12INOS
Molecular Weight321.18 g/mol
Exact Mass320.97
IUPAC Name6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc2c(c1)sc(C)[n+]2C.[I-]
InChIInChI=1S/C10H12NOS.HI/c1-7-11(2)9-5-4-8(12-3)6-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyZBNJDMZUCLBEBP-UHFFFAOYSA-M
XLogP-0.95
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
CID 21043322
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
CID 68879317
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
8-methoxy-2,3,4-trimethylpyrimido[2,1-b][1,3]benzothiazol-5-ium;perchloric acid
CID 126958846

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide (CID 15374646) is 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide is COc1ccc2c(c1)sc(C)[n+]2C.[I-].
What is the InChIKey of 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is ZBNJDMZUCLBEBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NOS.HI/c1-7-11(2)9-5-4-8(12-3)6-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 321.18 g/mol, XLogP of -0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 15374646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).