2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

C17H23N3O3S3 — CID 56571970

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)CSCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O3S3/c1-26(22,23)11-10-19-6-8-20(9-7-19)17(21)13-24-12-16-18-14-4-2-3-5-15(14)25-16/h2-5H,6-13H2,1H3
InChIKeyDLAURZPYANEJRA-UHFFFAOYSA-N
MW413.59 g/mol
LogP1.72
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (PubChem CID 56571970) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
PubChem CID56571970
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)CSCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O3S3/c1-26(22,23)11-10-19-6-8-20(9-7-19)17(21)13-24-12-16-18-14-4-2-3-5-15(14)25-16/h2-5H,6-13H2,1H3
InChIKeyDLAURZPYANEJRA-UHFFFAOYSA-N
XLogP1.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 46399535
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
CID 55982647
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (CID 56571970) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is CS(=O)(=O)CCN1CCN(C(=O)CSCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The InChIKey is DLAURZPYANEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-26(22,23)11-10-19-6-8-20(9-7-19)17(21)13-24-12-16-18-14-4-2-3-5-15(14)25-16/h2-5H,6-13H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone has a molecular weight of 413.59 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56571970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).