6-pyridin-4-yl-3H-1,3-benzothiazol-2-one

C12H8N2OS — CID 11064194

IUPAC6-pyridin-4-yl-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3ccncc3)cc2s1
InChIInChI=1S/C12H8N2OS/c15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeyYFBMZMVRDNTAKT-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.65
Rot. Bonds1

About 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one

6-pyridin-4-yl-3H-1,3-benzothiazol-2-one (PubChem CID 11064194) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-pyridin-4-yl-3H-1,3-benzothiazol-2-one
PubChem CID11064194
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name6-pyridin-4-yl-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3ccncc3)cc2s1
InChIInChI=1S/C12H8N2OS/c15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeyYFBMZMVRDNTAKT-UHFFFAOYSA-N
XLogP2.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Pyridin-3-yl-2H-1,4-benzothiazin-3(4H)-one
CID 25180103
3-(2-Pyridin-4-ylethyl)-1,3-benzothiazole-2-thione
CID 3797591
(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole iodide
CID 15869192
5-methyl-6-pyridin-4-yl-1H-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 11128507
5-pyridin-4-yl-3H-1,3-benzothiazol-2-one
CID 14978534
Benzothiazolium, 3-methyl-2-[(1-methyl-4(1H)-pyridinylidene)methyl]-
CID 3612714
US10611730, Example 134
CID 122656547
Benzothiazole, 2,3-dihydro-2-(4-pyridinyl)-
CID 3006719
Benzothiazole, 2,3-dihydro-2-(3-methyl-2-pyridinyl)-
CID 3006722
2-phenyl-2-(2-pyridyl)-3H-1,3-benzothiazole
CID 3006729
2,5-dimethyl-2-(2-pyridyl)-3H-1,3-benzothiazole
CID 3006731
5-Methyl-2-(3-pyridyl)-2,3-dihydro-1,3-benzothiazole
CID 3006733

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one (CID 11064194) is 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(-c3ccncc3)cc2s1.
What is the InChIKey of 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one?
The InChIKey is YFBMZMVRDNTAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15).
What are the key properties of 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one?
6-pyridin-4-yl-3H-1,3-benzothiazol-2-one has a molecular weight of 228.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11064194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).