2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol

C13H17N3O3S — CID 2056659

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol
SMILESO=S1(=O)N=C(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C13H17N3O3S/c17-10-9-15-5-7-16(8-6-15)13-11-3-1-2-4-12(11)20(18,19)14-13/h1-4,17H,5-10H2
InChIKeyPOOAXYKZAFOTMJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.25
Rot. Bonds2

About 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol (PubChem CID 2056659) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol
PubChem CID2056659
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol
SMILESO=S1(=O)N=C(N2CCN(CCO)CC2)c2ccccc21
InChIInChI=1S/C13H17N3O3S/c17-10-9-15-5-7-16(8-6-15)13-11-3-1-2-4-12(11)20(18,19)14-13/h1-4,17H,5-10H2
InChIKeyPOOAXYKZAFOTMJ-UHFFFAOYSA-N
XLogP-0.25
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol (CID 2056659) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol is O=S1(=O)N=C(N2CCN(CCO)CC2)c2ccccc21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol?
The InChIKey is POOAXYKZAFOTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-10-9-15-5-7-16(8-6-15)13-11-3-1-2-4-12(11)20(18,19)14-13/h1-4,17H,5-10H2.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol has a molecular weight of 295.36 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 2056659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).