[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone

C19H16Cl3N3OS — CID 41027463

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc12
InChIInChI=1S/C19H16Cl3N3OS/c1-11-14(21)4-5-16-17(11)23-19(27-16)25-8-6-24(7-9-25)18(26)13-3-2-12(20)10-15(13)22/h2-5,10H,6-9H2,1H3
InChIKeyPJTYWZHETAIHOI-UHFFFAOYSA-N
MW440.78 g/mol
LogP5.53
Rot. Bonds2

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 41027463) has the molecular formula C19H16Cl3N3OS and a molecular weight of 440.78 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
PubChem CID41027463
Molecular FormulaC19H16Cl3N3OS
Molecular Weight440.78 g/mol
Exact Mass439.01
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc12
InChIInChI=1S/C19H16Cl3N3OS/c1-11-14(21)4-5-16-17(11)23-19(27-16)25-8-6-24(7-9-25)18(26)13-3-2-12(20)10-15(13)22/h2-5,10H,6-9H2,1H3
InChIKeyPJTYWZHETAIHOI-UHFFFAOYSA-N
XLogP5.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.78
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
(2,4-dichlorophenyl)-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309329
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983375
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 121081490
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41027368
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone (CID 41027463) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc12.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is PJTYWZHETAIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3OS/c1-11-14(21)4-5-16-17(11)23-19(27-16)25-8-6-24(7-9-25)18(26)13-3-2-12(20)10-15(13)22/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 440.78 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 41027463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).