2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

C10H13N2OS+ — CID 140958351

IUPAC2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCc1ccc2c(c1)sc(N)[n+]2CCO
InChIInChI=1S/C10H12N2OS/c1-7-2-3-8-9(6-7)14-10(11)12(8)4-5-13/h2-3,6,11,13H,4-5H2,1H3/p+1
InChIKeyZYEGBHHNJNZJHT-UHFFFAOYSA-O
MW209.29 g/mol
LogP1.07
Rot. Bonds2

About 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (PubChem CID 140958351) has the molecular formula C10H13N2OS+ and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
PubChem CID140958351
Molecular FormulaC10H13N2OS+
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCc1ccc2c(c1)sc(N)[n+]2CCO
InChIInChI=1S/C10H12N2OS/c1-7-2-3-8-9(6-7)14-10(11)12(8)4-5-13/h2-3,6,11,13H,4-5H2,1H3/p+1
InChIKeyZYEGBHHNJNZJHT-UHFFFAOYSA-O
XLogP1.07
TPSA50.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.07
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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Related Compounds

6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904081
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 54146344
ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
CID 52904047
6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine
CID 52904067
3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
CID 102058070
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)
CID 11319729
N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline
CID 158747918
3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 46500422
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (CID 140958351) is 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is Cc1ccc2c(c1)sc(N)[n+]2CCO.
What is the InChIKey of 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The InChIKey is ZYEGBHHNJNZJHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2OS/c1-7-2-3-8-9(6-7)14-10(11)12(8)4-5-13/h2-3,6,11,13H,4-5H2,1H3/p+1.
What are the key properties of 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol has a molecular weight of 209.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 140958351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).