1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one

C14H11NO2S — CID 82299953

IUPAC1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2oc(-c3cccs3)nc2c1
InChIInChI=1S/C14H11NO2S/c1-2-11(16)9-5-6-12-10(8-9)15-14(17-12)13-4-3-7-18-13/h3-8H,2H2,1H3
InChIKeyXXEXMXVSZHQHOL-UHFFFAOYSA-N
MW257.31 g/mol
LogP4.15
Rot. Bonds3

About 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one

1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one (PubChem CID 82299953) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one
PubChem CID82299953
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2oc(-c3cccs3)nc2c1
InChIInChI=1S/C14H11NO2S/c1-2-11(16)9-5-6-12-10(8-9)15-14(17-12)13-4-3-7-18-13/h3-8H,2H2,1H3
InChIKeyXXEXMXVSZHQHOL-UHFFFAOYSA-N
XLogP4.15
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
2-thiophen-2-yl-7-(2-thiophen-2-yl-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314270
5-fluoro-2-thiophen-2-yl-1,3-benzoxazole
CID 102366712
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82284648
2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid
CID 81340897
1-(2-cyclohexyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82299964
thiophene;2-thiophen-2-yl-1,3-benzoxazole
CID 174523834
6-tert-butyl-2-thiophen-2-yl-1,3-benzoxazole
CID 135062583
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
N'-(4-ethylbenzoyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carbohydrazide
CID 55704503
2-(2-methyl-3-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 134799573
ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate
CID 174634378

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one?
The IUPAC name of 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one (CID 82299953) is 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one?
The canonical SMILES for 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one is CCC(=O)c1ccc2oc(-c3cccs3)nc2c1.
What is the InChIKey of 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one?
The InChIKey is XXEXMXVSZHQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-2-11(16)9-5-6-12-10(8-9)15-14(17-12)13-4-3-7-18-13/h3-8H,2H2,1H3.
What are the key properties of 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one?
1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one has a molecular weight of 257.31 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-yl-1,3-benzoxazol-5-yl)propan-1-one is sourced from PubChem (CID 82299953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).