1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone

C19H17BrN4O3S — CID 43982357

IUPAC1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H17BrN4O3S/c20-14-3-6-16-17(12-14)28-19(21-16)23-9-7-22(8-10-23)18(25)11-13-1-4-15(5-2-13)24(26)27/h1-6,12H,7-11H2
InChIKeyVYUUKEUUJLKXFA-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.86
Rot. Bonds4

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

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 43982357) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID43982357
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H17BrN4O3S/c20-14-3-6-16-17(12-14)28-19(21-16)23-9-7-22(8-10-23)18(25)11-13-1-4-15(5-2-13)24(26)27/h1-6,12H,7-11H2
InChIKeyVYUUKEUUJLKXFA-UHFFFAOYSA-N
XLogP3.86
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 18575579
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 43982357) is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is VYUUKEUUJLKXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c20-14-3-6-16-17(12-14)28-19(21-16)23-9-7-22(8-10-23)18(25)11-13-1-4-15(5-2-13)24(26)27/h1-6,12H,7-11H2.
What are the key properties of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 461.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 43982357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).