1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione

C13H13N3O2S — CID 107806702

IUPAC1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-9-13(18)16(6-12(17)15-9)8-3-4-10-11(5-8)19-7-14-10/h3-5,7,9H,2,6H2,1H3,(H,15,17)
InChIKeyZKTNGSPEGJDOPA-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.54
Rot. Bonds2

About 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione

1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione (PubChem CID 107806702) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
PubChem CID107806702
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-9-13(18)16(6-12(17)15-9)8-3-4-10-11(5-8)19-7-14-10/h3-5,7,9H,2,6H2,1H3,(H,15,17)
InChIKeyZKTNGSPEGJDOPA-UHFFFAOYSA-N
XLogP1.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-6-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 107806718
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
1-(1,3-benzothiazol-6-yl)-3-(ethylamino)pyrrolidin-2-one
CID 114002787
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine-2,5-dione
CID 64958384
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylpiperazine-2,5-dione
CID 64957687
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422
3-propyl-1-quinolin-6-ylpiperazine-2,5-dione
CID 64969744
1-(1,3-benzothiazol-6-yl)-3-(propylamino)piperidin-2-one
CID 107801589
1-[3-(dimethylamino)phenyl]-3-ethylpiperazine-2,5-dione
CID 115379421
(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 68539749
3-ethyl-1-quinolin-6-yl-1,4-diazepane-2,5-dione
CID 64969768
1-(5-bromo-2-iodophenyl)-3-ethylpiperazine-2,5-dione
CID 114261326

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione (CID 107806702) is 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione is CCC1NC(=O)CN(c2ccc3ncsc3c2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione?
The InChIKey is ZKTNGSPEGJDOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-9-13(18)16(6-12(17)15-9)8-3-4-10-11(5-8)19-7-14-10/h3-5,7,9H,2,6H2,1H3,(H,15,17).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione?
1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione has a molecular weight of 275.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione is sourced from PubChem (CID 107806702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).