1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol

C11H12ClNO3S — CID 171872528

IUPAC1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C11H12ClNO3S/c12-11-13-7-2-1-6(5-9(7)17-11)10(16)8(15)3-4-14/h1-2,5,8,10,14-16H,3-4H2
InChIKeyQSNCBXOTBIBEOP-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.73
Rot. Bonds4

About 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol

1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol (PubChem CID 171872528) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol
PubChem CID171872528
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C11H12ClNO3S/c12-11-13-7-2-1-6(5-9(7)17-11)10(16)8(15)3-4-14/h1-2,5,8,10,14-16H,3-4H2
InChIKeyQSNCBXOTBIBEOP-UHFFFAOYSA-N
XLogP1.73
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol?
The IUPAC name of 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol (CID 171872528) is 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol is OCCC(O)C(O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol?
The InChIKey is QSNCBXOTBIBEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-11-13-7-2-1-6(5-9(7)17-11)10(16)8(15)3-4-14/h1-2,5,8,10,14-16H,3-4H2.
What are the key properties of 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol?
1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol has a molecular weight of 273.74 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol is sourced from PubChem (CID 171872528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).