1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate

C14H10N2O2S — CID 9413481

IUPAC1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cccnc1
InChIInChI=1S/C14H10N2O2S/c17-14(10-4-3-7-15-8-10)18-9-13-16-11-5-1-2-6-12(11)19-13/h1-8H,9H2
InChIKeyHAKIOKWSTABZAN-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.05
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate (PubChem CID 9413481) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
PubChem CID9413481
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cccnc1
InChIInChI=1S/C14H10N2O2S/c17-14(10-4-3-7-15-8-10)18-9-13-16-11-5-1-2-6-12(11)19-13/h1-8H,9H2
InChIKeyHAKIOKWSTABZAN-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
2-(1,3-benzothiazol-2-ylmethoxy)-N-pyridin-3-ylacetamide
CID 31745788
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate (CID 9413481) is 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate is O=C(OCc1nc2ccccc2s1)c1cccnc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate?
The InChIKey is HAKIOKWSTABZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-14(10-4-3-7-15-8-10)18-9-13-16-11-5-1-2-6-12(11)19-13/h1-8H,9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate is sourced from PubChem (CID 9413481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).