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

C19H17ClN2O2S — CID 8610906

IUPAC(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/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
InChIKeyOHAACIDPWPYDPS-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.16
Rot. Bonds3

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

(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate (PubChem CID 8610906) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
PubChem CID8610906
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/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
InChIKeyOHAACIDPWPYDPS-UHFFFAOYSA-N
XLogP5.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.16
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-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
(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-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
[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

Frequently Asked Questions

What is the IUPAC name of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate?
The IUPAC name of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate (CID 8610906) is (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate.
What is the SMILES notation for (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate?
The canonical SMILES for (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate is O=C(Oc1ccc2nc(N3CCCCC3)sc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate?
The InChIKey is OHAACIDPWPYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/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-chlorobenzoate?
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate has a molecular weight of 372.88 g/mol, XLogP of 5.16, 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-chlorobenzoate is sourced from PubChem (CID 8610906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).