2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C20H16BrN3O2S — CID 4516863

IUPAC2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1ccc(N2C(=O)C(Cc3cccc(Br)c3)SC2=C(C#N)C(N)=O)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-12-5-7-15(8-6-12)24-19(26)17(10-13-3-2-4-14(21)9-13)27-20(24)16(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25)
InChIKeyYSQNYSICXMNQAO-UHFFFAOYSA-N
MW442.34 g/mol
LogP3.67
Rot. Bonds4

About 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 4516863) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID4516863
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1ccc(N2C(=O)C(Cc3cccc(Br)c3)SC2=C(C#N)C(N)=O)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-12-5-7-15(8-6-12)24-19(26)17(10-13-3-2-4-14(21)9-13)27-20(24)16(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25)
InChIKeyYSQNYSICXMNQAO-UHFFFAOYSA-N
XLogP3.67
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(5R)-5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240390
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 71967073
(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6256812
N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5142451
(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5449082
N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 3458575
(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6060852
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
(2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6297352
(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2006886

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 4516863) is 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1ccc(N2C(=O)C(Cc3cccc(Br)c3)SC2=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is YSQNYSICXMNQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-12-5-7-15(8-6-12)24-19(26)17(10-13-3-2-4-14(21)9-13)27-20(24)16(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25).
What are the key properties of 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 442.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 4516863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).