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

C20H20BrN3OS2 — CID 41044530

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C20H20BrN3OS2/c1-2-26-16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)20-22-17-8-5-15(21)13-18(17)27-20/h3-8,13H,2,9-12H2,1H3
InChIKeyMPPILDHPKMXFBU-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.13
Rot. Bonds4

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

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone (PubChem CID 41044530) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
PubChem CID41044530
Molecular FormulaC20H20BrN3OS2
Molecular Weight462.44 g/mol
Exact Mass461.02
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C20H20BrN3OS2/c1-2-26-16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)20-22-17-8-5-15(21)13-18(17)27-20/h3-8,13H,2,9-12H2,1H3
InChIKeyMPPILDHPKMXFBU-UHFFFAOYSA-N
XLogP5.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44987825
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone (CID 41044530) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone is CCSc1ccc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone?
The InChIKey is MPPILDHPKMXFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS2/c1-2-26-16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)20-22-17-8-5-15(21)13-18(17)27-20/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone has a molecular weight of 462.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 41044530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).