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

C20H14Cl3N3O2S — CID 1177717

IUPAC(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3N3O2S/c1-25-18(27)14(10-24)20-26(13-5-3-12(21)4-6-13)19(28)17(29-20)9-11-2-7-15(22)16(23)8-11/h2-8,17H,9H2,1H3,(H,25,27)/b20-14-/t17-/m0/s1
InChIKeySQQCYHCTBYGNLX-PNWWAVQQSA-N
MW466.78 g/mol
LogP4.82
Rot. Bonds4

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

(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 1177717) has the molecular formula C20H14Cl3N3O2S and a molecular weight of 466.78 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
PubChem CID1177717
Molecular FormulaC20H14Cl3N3O2S
Molecular Weight466.78 g/mol
Exact Mass464.99
IUPAC Name(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3N3O2S/c1-25-18(27)14(10-24)20-26(13-5-3-12(21)4-6-13)19(28)17(29-20)9-11-2-7-15(22)16(23)8-11/h2-8,17H,9H2,1H3,(H,25,27)/b20-14-/t17-/m0/s1
InChIKeySQQCYHCTBYGNLX-PNWWAVQQSA-N
XLogP4.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.78
LogP ≤ 54.82
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

2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864
(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-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6060852
(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874964
2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4977383
N-(2-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4560928
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
(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874921
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874986
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 3776605

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 1177717) is (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is SQQCYHCTBYGNLX-PNWWAVQQSA-N. The full InChI is InChI=1S/C20H14Cl3N3O2S/c1-25-18(27)14(10-24)20-26(13-5-3-12(21)4-6-13)19(28)17(29-20)9-11-2-7-15(22)16(23)8-11/h2-8,17H,9H2,1H3,(H,25,27)/b20-14-/t17-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 466.78 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 1177717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).