1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone

C20H20ClN3OS2 — CID 41126493

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-26-16-5-2-14(3-6-16)12-19(25)23-8-10-24(11-9-23)20-22-17-7-4-15(21)13-18(17)27-20/h2-7,13H,8-12H2,1H3
InChIKeyMEGZMZVZJLUODP-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.56
Rot. Bonds4

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

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 41126493) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
PubChem CID41126493
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-26-16-5-2-14(3-6-16)12-19(25)23-8-10-24(11-9-23)20-22-17-7-4-15(21)13-18(17)27-20/h2-7,13H,8-12H2,1H3
InChIKeyMEGZMZVZJLUODP-UHFFFAOYSA-N
XLogP4.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41108762
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone (CID 41126493) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is CSc1ccc(CC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is MEGZMZVZJLUODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-26-16-5-2-14(3-6-16)12-19(25)23-8-10-24(11-9-23)20-22-17-7-4-15(21)13-18(17)27-20/h2-7,13H,8-12H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 417.99 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 41126493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).