2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

C10H11ClNOS+ — CID 797454

IUPAC2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCc1sc2ccc(Cl)cc2[n+]1CCO
InChIInChI=1S/C10H11ClNOS/c1-7-12(4-5-13)9-6-8(11)2-3-10(9)14-7/h2-3,6,13H,4-5H2,1H3/q+1
InChIKeyDVSYFLVRCZLNKU-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.14
Rot. Bonds2

About 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol

2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (PubChem CID 797454) has the molecular formula C10H11ClNOS+ and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
PubChem CID797454
Molecular FormulaC10H11ClNOS+
Molecular Weight228.72 g/mol
Exact Mass228.02
IUPAC Name2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
SMILESCc1sc2ccc(Cl)cc2[n+]1CCO
InChIInChI=1S/C10H11ClNOS/c1-7-12(4-5-13)9-6-8(11)2-3-10(9)14-7/h2-3,6,13H,4-5H2,1H3/q+1
InChIKeyDVSYFLVRCZLNKU-UHFFFAOYSA-N
XLogP2.14
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol (CID 797454) is 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is Cc1sc2ccc(Cl)cc2[n+]1CCO.
What is the InChIKey of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
The InChIKey is DVSYFLVRCZLNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClNOS/c1-7-12(4-5-13)9-6-8(11)2-3-10(9)14-7/h2-3,6,13H,4-5H2,1H3/q+1.
What are the key properties of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol?
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol has a molecular weight of 228.72 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 797454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).