2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H22ClN3OS2 — CID 41115100

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)sc2c1
InChIInChI=1S/C21H22ClN3OS2/c1-2-15-3-8-18-19(13-15)28-21(23-18)25-11-9-24(10-12-25)20(26)14-27-17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyAJQAHCXXLJUOST-UHFFFAOYSA-N
MW432.01 g/mol
LogP4.95
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41115100) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41115100
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)sc2c1
InChIInChI=1S/C21H22ClN3OS2/c1-2-15-3-8-18-19(13-15)28-21(23-18)25-11-9-24(10-12-25)20(26)14-27-17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyAJQAHCXXLJUOST-UHFFFAOYSA-N
XLogP4.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853
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-methylphenyl)sulfanylethanone
CID 7539109
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
4-(4-chlorophenyl)sulfanyl-1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272482
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116458
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41115100) is 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is CCc1ccc2nc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)sc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is AJQAHCXXLJUOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c1-2-15-3-8-18-19(13-15)28-21(23-18)25-11-9-24(10-12-25)20(26)14-27-17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 432.01 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41115100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).