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

C10H12INOS — CID 15811945

IUPAC5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc2sc(C)[n+](C)c2c1.[I-]
InChIInChI=1S/C10H12NOS.HI/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyCCYQXLMQIMFANU-UHFFFAOYSA-M
MW321.18 g/mol
LogP-0.95
Rot. Bonds1

About 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide

5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide (PubChem CID 15811945) has the molecular formula C10H12INOS and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
PubChem CID15811945
Molecular FormulaC10H12INOS
Molecular Weight321.18 g/mol
Exact Mass320.97
IUPAC Name5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
SMILESCOc1ccc2sc(C)[n+](C)c2c1.[I-]
InChIInChI=1S/C10H12NOS.HI/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyCCYQXLMQIMFANU-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'}

Analyze 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
1,3-Dioxolo[4,5-f]benzothiazole, 6-methyl-
CID 699474
5-Methoxy-2-benzothiazolamine
CID 41055
2-(2-Methoxyphenyl)benzothiazole
CID 95764
Benzothiazole, 5,6-dimethoxy-2-methyl-
CID 112829
2-Methyl-1,3-benzothiazol-5-ol
CID 699799
6-Methoxy-2-methylbenzothiazole
CID 76254
3-(2-Hydroxy-ethyl)-2-{2-[3-(2-hydroxy-ethyl)-5-methoxy-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl}-5-methoxy-benzothiazol-3-ium
CID 1588443
2-Cyano-6-methoxy benzothiazole
CID 342109
2-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761406
2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761408
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide (CID 15811945) is 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide is COc1ccc2sc(C)[n+](C)c2c1.[I-].
What is the InChIKey of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is CCYQXLMQIMFANU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NOS.HI/c1-7-11(2)9-6-8(12-3)4-5-10(9)13-7;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide?
5-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 5-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 15811945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).