6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one

C13H8N2O2S — CID 70035625

IUPAC6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)c1ccccn1
InChIInChI=1S/C13H8N2O2S/c16-12(10-3-1-2-6-14-10)8-4-5-9-11(7-8)18-13(17)15-9/h1-7H,(H,15,17)
InChIKeyIQVONVVVJSWVDC-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.22
Rot. Bonds2

About 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one

6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one (PubChem CID 70035625) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one
PubChem CID70035625
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)c1ccccn1
InChIInChI=1S/C13H8N2O2S/c16-12(10-3-1-2-6-14-10)8-4-5-9-11(7-8)18-13(17)15-9/h1-7H,(H,15,17)
InChIKeyIQVONVVVJSWVDC-UHFFFAOYSA-N
XLogP2.22
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one (CID 70035625) is 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one is O=C(c1ccc2[nH]c(=O)sc2c1)c1ccccn1.
What is the InChIKey of 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is IQVONVVVJSWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-12(10-3-1-2-6-14-10)8-4-5-9-11(7-8)18-13(17)15-9/h1-7H,(H,15,17).
What are the key properties of 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one?
6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 256.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 70035625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).