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

C13H11ClN2O2S — CID 2543304

IUPAC(2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\SCC(=O)N1C[C@@H](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/b13-5-/t11-/m1/s1
InChIKeyMZPPDKVYVSHUEP-CGGVXGFASA-N
MW294.76 g/mol
LogP2.31
Rot. Bonds3

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

(2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 2543304) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID2543304
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name(2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\SCC(=O)N1C[C@@H](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/b13-5-/t11-/m1/s1
InChIKeyMZPPDKVYVSHUEP-CGGVXGFASA-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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Related Compounds

(2Z)-2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 6223759
5-[(4-Chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3-thiazolidine-2,4-dione
CID 163286066
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 109894419
ethyl (2Z)-2-[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6255161
(Z)-1-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethylsulfanyl]ethenyl-methylamino]but-2-en-1-ol
CID 142174365
(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 142772756
ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081020
ethyl (2E)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081021
ethyl (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081022
(2E)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543301
(2E)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543306
(2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2543308

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (CID 2543304) is (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is N#C/C=C1\SCC(=O)N1C[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is MZPPDKVYVSHUEP-CGGVXGFASA-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/b13-5-/t11-/m1/s1.
What are the key properties of (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
(2Z)-2-[3-[(2S)-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 (2Z)-2-[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 2543304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).