2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

C13H11ClN2O2S — CID 4876272

IUPAC2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#CC=C1SCC(=O)N1CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5,11,17H,7-8H2
InChIKeyMZPPDKVYVSHUEP-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.31
Rot. Bonds3

About 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 4876272) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID4876272
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#CC=C1SCC(=O)N1CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5,11,17H,7-8H2
InChIKeyMZPPDKVYVSHUEP-UHFFFAOYSA-N
XLogP2.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (CID 4876272) is 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is N#CC=C1SCC(=O)N1CC(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is MZPPDKVYVSHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5,11,17H,7-8H2.
What are the key properties of 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 294.76 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 4876272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).