3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile

C14H14N2O2S — CID 5146892

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
SMILESN#CCCN1C(=O)CSC1c1ccc2c(c1)CCO2
InChIInChI=1S/C14H14N2O2S/c15-5-1-6-16-13(17)9-19-14(16)11-2-3-12-10(8-11)4-7-18-12/h2-3,8,14H,1,4,6-7,9H2
InChIKeyTWUHDLUSSBBYGW-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile

3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile (PubChem CID 5146892) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
PubChem CID5146892
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
SMILESN#CCCN1C(=O)CSC1c1ccc2c(c1)CCO2
InChIInChI=1S/C14H14N2O2S/c15-5-1-6-16-13(17)9-19-14(16)11-2-3-12-10(8-11)4-7-18-12/h2-3,8,14H,1,4,6-7,9H2
InChIKeyTWUHDLUSSBBYGW-UHFFFAOYSA-N
XLogP2.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazolidin-4-one
CID 3718539
2-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazolidin-4-one
CID 3487681
2-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-propoxypropyl)-1,3-thiazolidin-4-one
CID 3697497
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
CID 3859836
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 3841228
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-4-one
CID 3804922
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3801896
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
CID 134108977
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
(2S)-2-(4-chlorophenyl)-3-[2-[(2R)-2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 1207971

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile (CID 5146892) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile is N#CCCN1C(=O)CSC1c1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
The InChIKey is TWUHDLUSSBBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-5-1-6-16-13(17)9-19-14(16)11-2-3-12-10(8-11)4-7-18-12/h2-3,8,14H,1,4,6-7,9H2.
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile has a molecular weight of 274.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile is sourced from PubChem (CID 5146892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).