[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate

C21H16N2O3S — CID 7936346

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H16N2O3S/c1-2-25-19-15(9-7-13-22-19)21(24)26-17-11-5-3-8-14(17)20-23-16-10-4-6-12-18(16)27-20/h3-13H,2H2,1H3
InChIKeyWNDSADVHPYGWFO-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.98
Rot. Bonds5

About [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate

[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 7936346) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
PubChem CID7936346
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H16N2O3S/c1-2-25-19-15(9-7-13-22-19)21(24)26-17-11-5-3-8-14(17)20-23-16-10-4-6-12-18(16)27-20/h3-13H,2H2,1H3
InChIKeyWNDSADVHPYGWFO-UHFFFAOYSA-N
XLogP4.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.98
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

[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
naphthalen-1-yl 2-ethoxypyridine-3-carboxylate
CID 7913806
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
CID 17444587
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
CID 18858955
N-(1,3-benzothiazol-2-yl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 18193231
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate (CID 7936346) is [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is WNDSADVHPYGWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-25-19-15(9-7-13-22-19)21(24)26-17-11-5-3-8-14(17)20-23-16-10-4-6-12-18(16)27-20/h3-13H,2H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate?
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 7936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).