2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone

C19H21N3O2S3 — CID 90603326

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O2S3/c23-15(17-6-3-11-25-17)12-21-7-9-22(10-8-21)18(24)13-26-19-20-14-4-1-2-5-16(14)27-19/h1-6,11,15,23H,7-10,12-13H2
InChIKeyTYOIWKJVLACLDD-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.33
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone (PubChem CID 90603326) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
PubChem CID90603326
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O2S3/c23-15(17-6-3-11-25-17)12-21-7-9-22(10-8-21)18(24)13-26-19-20-14-4-1-2-5-16(14)27-19/h1-6,11,15,23H,7-10,12-13H2
InChIKeyTYOIWKJVLACLDD-UHFFFAOYSA-N
XLogP3.33
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782988
2-(benzimidazol-1-yl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603321
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 51151996
[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 90603450
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16539608

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone (CID 90603326) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is TYOIWKJVLACLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c23-15(17-6-3-11-25-17)12-21-7-9-22(10-8-21)18(24)13-26-19-20-14-4-1-2-5-16(14)27-19/h1-6,11,15,23H,7-10,12-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 419.60 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).