1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone

C21H22BrN3OS2 — CID 41139528

IUPAC1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(CC(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C21H22BrN3OS2/c1-2-27-17-6-3-15(4-7-17)13-20(26)24-9-11-25(12-10-24)21-23-18-8-5-16(22)14-19(18)28-21/h3-8,14H,2,9-13H2,1H3
InChIKeyBZNRHUUTSCAOFN-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.06
Rot. Bonds5

About 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone (PubChem CID 41139528) has the molecular formula C21H22BrN3OS2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
PubChem CID41139528
Molecular FormulaC21H22BrN3OS2
Molecular Weight476.47 g/mol
Exact Mass475.04
IUPAC Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(CC(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C21H22BrN3OS2/c1-2-27-17-6-3-15(4-7-17)13-20(26)24-9-11-25(12-10-24)21-23-18-8-5-16(22)14-19(18)28-21/h3-8,14H,2,9-13H2,1H3
InChIKeyBZNRHUUTSCAOFN-UHFFFAOYSA-N
XLogP5.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone with MolForge

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Related Compounds

2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43982357
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44987825
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone (CID 41139528) is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone is CCSc1ccc(CC(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone?
The InChIKey is BZNRHUUTSCAOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS2/c1-2-27-17-6-3-15(4-7-17)13-20(26)24-9-11-25(12-10-24)21-23-18-8-5-16(22)14-19(18)28-21/h3-8,14H,2,9-13H2,1H3.
What are the key properties of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone?
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone has a molecular weight of 476.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 41139528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).