1-(7-chloro-1,3-benzothiazol-2-yl)ethanol

C9H8ClNOS — CID 79872379

IUPAC1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
SMILESCC(O)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C9H8ClNOS/c1-5(12)9-11-7-4-2-3-6(10)8(7)13-9/h2-5,12H,1H3
InChIKeyQHIADVTYZITGBC-UHFFFAOYSA-N
MW213.69 g/mol
LogP3.00
Rot. Bonds1

About 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol

1-(7-chloro-1,3-benzothiazol-2-yl)ethanol (PubChem CID 79872379) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
PubChem CID79872379
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
SMILESCC(O)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C9H8ClNOS/c1-5(12)9-11-7-4-2-3-6(10)8(7)13-9/h2-5,12H,1H3
InChIKeyQHIADVTYZITGBC-UHFFFAOYSA-N
XLogP3.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol?
The IUPAC name of 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol (CID 79872379) is 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol.
What is the SMILES notation for 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol?
The canonical SMILES for 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol is CC(O)c1nc2cccc(Cl)c2s1.
What is the InChIKey of 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol?
The InChIKey is QHIADVTYZITGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-5(12)9-11-7-4-2-3-6(10)8(7)13-9/h2-5,12H,1H3.
What are the key properties of 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol?
1-(7-chloro-1,3-benzothiazol-2-yl)ethanol has a molecular weight of 213.69 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzothiazol-2-yl)ethanol is sourced from PubChem (CID 79872379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).