2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

C21H18ClN3O2S — CID 4516864

IUPAC2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)C(C#N)=C1SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-13-3-9-16(10-4-13)25-20(27)18(11-14-5-7-15(22)8-6-14)28-21(25)17(12-23)19(26)24-2/h3-10,18H,11H2,1-2H3,(H,24,26)
InChIKeyMMONELUIJXKTMT-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.82
Rot. Bonds4

About 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 4516864) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
PubChem CID4516864
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)C(C#N)=C1SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-13-3-9-16(10-4-13)25-20(27)18(11-14-5-7-15(22)8-6-14)28-21(25)17(12-23)19(26)24-2/h3-10,18H,11H2,1-2H3,(H,24,26)
InChIKeyMMONELUIJXKTMT-UHFFFAOYSA-N
XLogP3.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.82
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-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177729
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177717
(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874964
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 4516865
(2E)-2-cyano-2-[(5S)-5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 31281389
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 40968931
(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995219
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
(2Z)-2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271944
(2Z)-N-benzyl-2-[5-benzyl-3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6011071

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 4516864) is 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CNC(=O)C(C#N)=C1SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is MMONELUIJXKTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-13-3-9-16(10-4-13)25-20(27)18(11-14-5-7-15(22)8-6-14)28-21(25)17(12-23)19(26)24-2/h3-10,18H,11H2,1-2H3,(H,24,26).
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 411.91 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 4516864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).