(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate

C19H17BrN2O2S — CID 16873922

IUPAC(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
SMILESO=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O2S/c20-14-6-4-13(5-7-14)18(23)24-15-8-9-16-17(12-15)25-19(21-16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyXNXXZYDPMOKACU-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.27
Rot. Bonds3

About (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate

(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate (PubChem CID 16873922) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
PubChem CID16873922
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
SMILESO=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O2S/c20-14-6-4-13(5-7-14)18(23)24-15-8-9-16-17(12-15)25-19(21-16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyXNXXZYDPMOKACU-UHFFFAOYSA-N
XLogP5.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722

Frequently Asked Questions

What is the IUPAC name of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate?
The IUPAC name of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate (CID 16873922) is (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate.
What is the SMILES notation for (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate?
The canonical SMILES for (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate is O=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Br)cc1.
What is the InChIKey of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate?
The InChIKey is XNXXZYDPMOKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c20-14-6-4-13(5-7-14)18(23)24-15-8-9-16-17(12-15)25-19(21-16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2.
What are the key properties of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate?
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate has a molecular weight of 417.33 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate is sourced from PubChem (CID 16873922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).