1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone

C15H12N2OS — CID 113457171

IUPAC1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)c2nc3ccccc3s2)cn1
InChIInChI=1S/C15H12N2OS/c1-10-6-7-11(9-16-10)8-13(18)15-17-12-4-2-3-5-14(12)19-15/h2-7,9H,8H2,1H3
InChIKeyXLUQMCAIUXBJDH-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.43
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone

1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 113457171) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID113457171
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)c2nc3ccccc3s2)cn1
InChIInChI=1S/C15H12N2OS/c1-10-6-7-11(9-16-10)8-13(18)15-17-12-4-2-3-5-14(12)19-15/h2-7,9H,8H2,1H3
InChIKeyXLUQMCAIUXBJDH-UHFFFAOYSA-N
XLogP3.43
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
1-(1,3-benzothiazol-2-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 107692404
1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 65022506
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321384
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-6-methylpyridine-3-carboxamide
CID 18276310
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone (CID 113457171) is 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)c2nc3ccccc3s2)cn1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is XLUQMCAIUXBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-10-6-7-11(9-16-10)8-13(18)15-17-12-4-2-3-5-14(12)19-15/h2-7,9H,8H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone?
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 113457171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).