2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol

C8H9N2OS+ — CID 89336745

IUPAC2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol
SMILESC[n+]1c(N)sc2cc(O)ccc21
InChIInChI=1S/C8H8N2OS/c1-10-6-3-2-5(11)4-7(6)12-8(10)9/h2-4,9,11H,1H3/p+1
InChIKeyCGKRXCQPPNZADF-UHFFFAOYSA-O
MW181.24 g/mol
LogP1.01
Rot. Bonds

About 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol

2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol (PubChem CID 89336745) has the molecular formula C8H9N2OS+ and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol.

Molecular Properties

Compound Name2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol
PubChem CID89336745
Molecular FormulaC8H9N2OS+
Molecular Weight181.24 g/mol
Exact Mass181.04
IUPAC Name2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol
SMILESC[n+]1c(N)sc2cc(O)ccc21
InChIInChI=1S/C8H8N2OS/c1-10-6-3-2-5(11)4-7(6)12-8(10)9/h2-4,9,11H,1H3/p+1
InChIKeyCGKRXCQPPNZADF-UHFFFAOYSA-O
XLogP1.01
TPSA50.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The IUPAC name of 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol (CID 89336745) is 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol.
What is the SMILES notation for 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The canonical SMILES for 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol is C[n+]1c(N)sc2cc(O)ccc21.
What is the InChIKey of 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol?
The InChIKey is CGKRXCQPPNZADF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2OS/c1-10-6-3-2-5(11)4-7(6)12-8(10)9/h2-4,9,11H,1H3/p+1.
What are the key properties of 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol?
2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol has a molecular weight of 181.24 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol is sourced from PubChem (CID 89336745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).