4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine

C9H11N2OS+ — CID 51674967

IUPAC4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine
SMILESCOc1cccc2sc(N)[n+](C)c12
InChIInChI=1S/C9H10N2OS/c1-11-8-6(12-2)4-3-5-7(8)13-9(11)10/h3-5,10H,1-2H3/p+1
InChIKeyCBSRIQYPJRDWTC-UHFFFAOYSA-O
MW195.27 g/mol
LogP1.32
Rot. Bonds1

About 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine

4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine (PubChem CID 51674967) has the molecular formula C9H11N2OS+ and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

Compound Name4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine
PubChem CID51674967
Molecular FormulaC9H11N2OS+
Molecular Weight195.27 g/mol
Exact Mass195.06
IUPAC Name4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine
SMILESCOc1cccc2sc(N)[n+](C)c12
InChIInChI=1S/C9H10N2OS/c1-11-8-6(12-2)4-3-5-7(8)13-9(11)10/h3-5,10H,1-2H3/p+1
InChIKeyCBSRIQYPJRDWTC-UHFFFAOYSA-O
XLogP1.32
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine 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

3-chloro-4-methoxy-1-benzothiophen-2-amine
CID 130884124
2,6-dimethoxyaniline;ethane
CID 145233133
1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
CID 53325075
2-fluoro-3,4-dimethoxy-1-benzothiophene
CID 130786112
2-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 119087334
5-(2,6-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3407778
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
2-methoxyaniline;dihydrochloride
CID 69020746
3-chloro-4-methoxy-1-benzothiophene-2-thiol
CID 130969943
2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516
2-bromo-7-methoxy-1-benzothiophen-3-amine
CID 130798724
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine?
The IUPAC name of 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine (CID 51674967) is 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine.
What is the SMILES notation for 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine?
The canonical SMILES for 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine is COc1cccc2sc(N)[n+](C)c12.
What is the InChIKey of 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine?
The InChIKey is CBSRIQYPJRDWTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2OS/c1-11-8-6(12-2)4-3-5-7(8)13-9(11)10/h3-5,10H,1-2H3/p+1.
What are the key properties of 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine?
4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 195.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 51674967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).