(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

C13H9BrN2O2S — CID 2400865

IUPAC(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\SCC(=O)N1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5H,7-8H2/b13-5-
InChIKeyLTZHCDANFLQIIG-ACAGNQJTSA-N
MW337.20 g/mol
LogP2.57
Rot. Bonds3

About (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile

(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 2400865) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID2400865
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\SCC(=O)N1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5H,7-8H2/b13-5-
InChIKeyLTZHCDANFLQIIG-ACAGNQJTSA-N
XLogP2.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile (CID 2400865) is (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is N#C/C=C1\SCC(=O)N1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is LTZHCDANFLQIIG-ACAGNQJTSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-3-1-9(2-4-10)11(17)7-16-12(18)8-19-13(16)5-6-15/h1-5H,7-8H2/b13-5-.
What are the key properties of (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile?
(2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 337.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 2400865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).