1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one

C21H21Cl2N3OS2 — CID 41027596

IUPAC1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)CCSc4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C21H21Cl2N3OS2/c1-14-17(23)6-7-18-20(14)24-21(29-18)26-11-9-25(10-12-26)19(27)8-13-28-16-4-2-15(22)3-5-16/h2-7H,8-13H2,1H3
InChIKeyKJIVQQOPEHLTHH-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.74
Rot. Bonds5

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one (PubChem CID 41027596) has the molecular formula C21H21Cl2N3OS2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
PubChem CID41027596
Molecular FormulaC21H21Cl2N3OS2
Molecular Weight466.46 g/mol
Exact Mass465.05
IUPAC Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)CCSc4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C21H21Cl2N3OS2/c1-14-17(23)6-7-18-20(14)24-21(29-18)26-11-9-25(10-12-26)19(27)8-13-28-16-4-2-15(22)3-5-16/h2-7H,8-13H2,1H3
InChIKeyKJIVQQOPEHLTHH-UHFFFAOYSA-N
XLogP5.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 41325523
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one (CID 41027596) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one is Cc1c(Cl)ccc2sc(N3CCN(C(=O)CCSc4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is KJIVQQOPEHLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS2/c1-14-17(23)6-7-18-20(14)24-21(29-18)26-11-9-25(10-12-26)19(27)8-13-28-16-4-2-15(22)3-5-16/h2-7H,8-13H2,1H3.
What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 466.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 41027596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).