(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C21H16BrN3O2S — CID 2396756

IUPAC(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2Br)s/c1=C(\C#N)C(N)=O
InChIInChI=1S/C21H16BrN3O2S/c1-12-6-5-7-13(2)18(12)25-20(27)17(10-14-8-3-4-9-16(14)22)28-21(25)15(11-23)19(24)26/h3-10H,1-2H3,(H2,24,26)/b17-10+,21-15+
InChIKeyGELCWFWQVZCKQH-JAVITUPBSA-N
MW454.35 g/mol
LogP2.27
Rot. Bonds3

About (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 2396756) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID2396756
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Name(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2Br)s/c1=C(\C#N)C(N)=O
InChIInChI=1S/C21H16BrN3O2S/c1-12-6-5-7-13(2)18(12)25-20(27)17(10-14-8-3-4-9-16(14)22)28-21(25)15(11-23)19(24)26/h3-10H,1-2H3,(H2,24,26)/b17-10+,21-15+
InChIKeyGELCWFWQVZCKQH-JAVITUPBSA-N
XLogP2.27
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide with MolForge

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

Launch Full Analysis

Related Compounds

(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 4282808
2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2479572
2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3985925
ethyl (2E)-2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 951449
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6052882
(2E)-2-cyano-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 41114877
(2Z)-2-cyano-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 6368224
(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 167785349
(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 25361341
(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
2-[3-benzyl-5-[(2-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 71902406

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 2396756) is (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccccc2Br)s/c1=C(\C#N)C(N)=O.
What is the InChIKey of (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is GELCWFWQVZCKQH-JAVITUPBSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-12-6-5-7-13(2)18(12)25-20(27)17(10-14-8-3-4-9-16(14)22)28-21(25)15(11-23)19(24)26/h3-10H,1-2H3,(H2,24,26)/b17-10+,21-15+.
What are the key properties of (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 454.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 2396756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).