2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol

C9H9ClN2OS — CID 768948

IUPAC2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol
SMILES[H]/N=c1\sc2cc(Cl)ccc2n1CCO
InChIInChI=1S/C9H9ClN2OS/c10-6-1-2-7-8(5-6)14-9(11)12(7)3-4-13/h1-2,5,11,13H,3-4H2/b11-9-
InChIKeyUJAATLNBACNRMJ-LUAWRHEFSA-N
MW228.70 g/mol
LogP1.83
Rot. Bonds2

About 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol

2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol (PubChem CID 768948) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol.

Molecular Properties

Compound Name2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol
PubChem CID768948
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol
SMILES[H]/N=c1\sc2cc(Cl)ccc2n1CCO
InChIInChI=1S/C9H9ClN2OS/c10-6-1-2-7-8(5-6)14-9(11)12(7)3-4-13/h1-2,5,11,13H,3-4H2/b11-9-
InChIKeyUJAATLNBACNRMJ-LUAWRHEFSA-N
XLogP1.83
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol?
The IUPAC name of 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol (CID 768948) is 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol.
What is the SMILES notation for 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol?
The canonical SMILES for 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol is [H]/N=c1\sc2cc(Cl)ccc2n1CCO.
What is the InChIKey of 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol?
The InChIKey is UJAATLNBACNRMJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c10-6-1-2-7-8(5-6)14-9(11)12(7)3-4-13/h1-2,5,11,13H,3-4H2/b11-9-.
What are the key properties of 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol?
2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol has a molecular weight of 228.70 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol is sourced from PubChem (CID 768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).