quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate

C22H13N3O2S — CID 18858955

IUPACquinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cccnc1-c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O2S/c26-22(27-17-10-3-6-14-7-4-12-23-19(14)17)15-8-5-13-24-20(15)21-25-16-9-1-2-11-18(16)28-21/h1-13H
InChIKeyPAPYCMZSTKXBOK-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.13
Rot. Bonds3

About quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate

quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate (PubChem CID 18858955) has the molecular formula C22H13N3O2S and a molecular weight of 383.43 g/mol. Its IUPAC name is quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
PubChem CID18858955
Molecular FormulaC22H13N3O2S
Molecular Weight383.43 g/mol
Exact Mass383.07
IUPAC Namequinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cccnc1-c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O2S/c26-22(27-17-10-3-6-14-7-4-12-23-19(14)17)15-8-5-13-24-20(15)21-25-16-9-1-2-11-18(16)28-21/h1-13H
InChIKeyPAPYCMZSTKXBOK-UHFFFAOYSA-N
XLogP5.13
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
quinolin-8-yl 2-ethenylbenzoate
CID 162003110
2-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 7693813
2-(1,3-benzothiazol-2-yl)-N',N'-diphenylpyridine-3-carbohydrazide
CID 18858913
quinolin-8-yl 1-hydroxynaphthalene-2-carboxylate
CID 90474305
2-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 18858868
2-(1,3-benzothiazol-2-yl)-N-benzyl-N-methylpyridine-3-carboxamide
CID 7708389
2-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 18858869
2-(1,3-benzothiazol-2-yl)-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 18858904
hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 18858890

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate?
The IUPAC name of quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate (CID 18858955) is quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate?
The canonical SMILES for quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate is O=C(Oc1cccc2cccnc12)c1cccnc1-c1nc2ccccc2s1.
What is the InChIKey of quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate?
The InChIKey is PAPYCMZSTKXBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2S/c26-22(27-17-10-3-6-14-7-4-12-23-19(14)17)15-8-5-13-24-20(15)21-25-16-9-1-2-11-18(16)28-21/h1-13H.
What are the key properties of quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate?
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 18858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).