2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C25H15Cl4N3O2S — CID 4977383

IUPAC2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#CC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C1SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H15Cl4N3O2S/c26-18-8-6-14(10-20(18)28)11-22-24(34)32(16-4-2-1-3-5-16)25(35-22)17(13-30)23(33)31-15-7-9-19(27)21(29)12-15/h1-10,12,22H,11H2,(H,31,33)
InChIKeyNNXFYXBEKOYABQ-UHFFFAOYSA-N
MW563.29 g/mol
LogP7.37
Rot. Bonds5

About 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 4977383) has the molecular formula C25H15Cl4N3O2S and a molecular weight of 563.29 g/mol. Its IUPAC name is 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID4977383
Molecular FormulaC25H15Cl4N3O2S
Molecular Weight563.29 g/mol
Exact Mass560.96
IUPAC Name2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#CC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C1SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H15Cl4N3O2S/c26-18-8-6-14(10-20(18)28)11-22-24(34)32(16-4-2-1-3-5-16)25(35-22)17(13-30)23(33)31-15-7-9-19(27)21(29)12-15/h1-10,12,22H,11H2,(H,31,33)
InChIKeyNNXFYXBEKOYABQ-UHFFFAOYSA-N
XLogP7.37
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.29
LogP ≤ 57.37
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

N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4528380
(2Z)-N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6141040
N-(2-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4560928
(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-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 98158075
2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 3776605
(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 40927336
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178
(2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 6222550
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995219
(2Z)-2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271944

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 4977383) is 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C1SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is NNXFYXBEKOYABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl4N3O2S/c26-18-8-6-14(10-20(18)28)11-22-24(34)32(16-4-2-1-3-5-16)25(35-22)17(13-30)23(33)31-15-7-9-19(27)21(29)12-15/h1-10,12,22H,11H2,(H,31,33).
What are the key properties of 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 563.29 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 4977383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).