4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile

C14H16N2OS2 — CID 3308500

IUPAC4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
SMILESCCSCCN1C(=O)CSC1c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2OS2/c1-2-18-8-7-16-13(17)10-19-14(16)12-5-3-11(9-15)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyBBPRENASACXLJN-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile

4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile (PubChem CID 3308500) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
PubChem CID3308500
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile
SMILESCCSCCN1C(=O)CSC1c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2OS2/c1-2-18-8-7-16-13(17)10-19-14(16)12-5-3-11(9-15)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyBBPRENASACXLJN-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile (CID 3308500) is 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile is CCSCCN1C(=O)CSC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
The InChIKey is BBPRENASACXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-2-18-8-7-16-13(17)10-19-14(16)12-5-3-11(9-15)4-6-12/h3-6,14H,2,7-8,10H2,1H3.
What are the key properties of 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile?
4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile has a molecular weight of 292.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]benzonitrile is sourced from PubChem (CID 3308500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).