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

C18H14BrCl2N3OS — CID 41115533

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C18H14BrCl2N3OS/c19-11-1-4-15-16(9-11)26-18(22-15)24-7-5-23(6-8-24)17(25)13-3-2-12(20)10-14(13)21/h1-4,9-10H,5-8H2
InChIKeyLDKBNYINBLSCBJ-UHFFFAOYSA-N
MW471.21 g/mol
LogP5.33
Rot. Bonds2

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

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 41115533) has the molecular formula C18H14BrCl2N3OS and a molecular weight of 471.21 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
PubChem CID41115533
Molecular FormulaC18H14BrCl2N3OS
Molecular Weight471.21 g/mol
Exact Mass468.94
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C18H14BrCl2N3OS/c19-11-1-4-15-16(9-11)26-18(22-15)24-7-5-23(6-8-24)17(25)13-3-2-12(20)10-14(13)21/h1-4,9-10H,5-8H2
InChIKeyLDKBNYINBLSCBJ-UHFFFAOYSA-N
XLogP5.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 43983010
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587315
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 43983029
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone (CID 41115533) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is LDKBNYINBLSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3OS/c19-11-1-4-15-16(9-11)26-18(22-15)24-7-5-23(6-8-24)17(25)13-3-2-12(20)10-14(13)21/h1-4,9-10H,5-8H2.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 471.21 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 41115533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).