1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one

C15H12N2O2S — CID 115939142

IUPAC1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2nc3ccccc3o2)cn1
InChIInChI=1S/C15H12N2O2S/c1-2-13(18)11-8-7-10(9-16-11)20-15-17-12-5-3-4-6-14(12)19-15/h3-9H,2H2,1H3
InChIKeyYGMJBFKQHAIBSG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.97
Rot. Bonds4

About 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one

1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one (PubChem CID 115939142) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
PubChem CID115939142
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2nc3ccccc3o2)cn1
InChIInChI=1S/C15H12N2O2S/c1-2-13(18)11-8-7-10(9-16-11)20-15-17-12-5-3-4-6-14(12)19-15/h3-9H,2H2,1H3
InChIKeyYGMJBFKQHAIBSG-UHFFFAOYSA-N
XLogP3.97
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]ethanone
CID 83119190
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939134
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114288987

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one (CID 115939142) is 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(Sc2nc3ccccc3o2)cn1.
What is the InChIKey of 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The InChIKey is YGMJBFKQHAIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-2-13(18)11-8-7-10(9-16-11)20-15-17-12-5-3-4-6-14(12)19-15/h3-9H,2H2,1H3.
What are the key properties of 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one has a molecular weight of 284.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 115939142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).