2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone

C21H19Cl2N3O2S2 — CID 46399535

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O2S2/c22-15-9-14(10-16(23)11-15)21(28)26-7-5-25(6-8-26)20(27)13-29-12-19-24-17-3-1-2-4-18(17)30-19/h1-4,9-11H,5-8,12-13H2
InChIKeyODBJLXUPYZILAV-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.82
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 46399535) has the molecular formula C21H19Cl2N3O2S2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
PubChem CID46399535
Molecular FormulaC21H19Cl2N3O2S2
Molecular Weight480.44 g/mol
Exact Mass479.03
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O2S2/c22-15-9-14(10-16(23)11-15)21(28)26-7-5-25(6-8-26)20(27)13-29-12-19-24-17-3-1-2-4-18(17)30-19/h1-4,9-11H,5-8,12-13H2
InChIKeyODBJLXUPYZILAV-UHFFFAOYSA-N
XLogP4.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
CID 56571970
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
CID 55982647
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 32522024
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone (CID 46399535) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone is O=C(CSCc1nc2ccccc2s1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ODBJLXUPYZILAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S2/c22-15-9-14(10-16(23)11-15)21(28)26-7-5-25(6-8-26)20(27)13-29-12-19-24-17-3-1-2-4-18(17)30-19/h1-4,9-11H,5-8,12-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 480.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46399535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).