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

C23H21Cl2N3O2S — CID 18874921

IUPAC(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H21Cl2N3O2S/c1-13(2)14-5-8-17(9-6-14)28-22(30)20(10-15-4-7-16(24)11-19(15)25)31-23(28)18(12-26)21(29)27-3/h4-9,11,13,20H,10H2,1-3H3,(H,27,29)/b23-18-
InChIKeyMTZDVJAUAKZWFP-NKFKGCMQSA-N
MW474.41 g/mol
LogP5.29
Rot. Bonds5

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

(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 18874921) has the molecular formula C23H21Cl2N3O2S and a molecular weight of 474.41 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID18874921
Molecular FormulaC23H21Cl2N3O2S
Molecular Weight474.41 g/mol
Exact Mass473.07
IUPAC Name(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H21Cl2N3O2S/c1-13(2)14-5-8-17(9-6-14)28-22(30)20(10-15-4-7-16(24)11-19(15)25)31-23(28)18(12-26)21(29)27-3/h4-9,11,13,20H,10H2,1-3H3,(H,27,29)/b23-18-
InChIKeyMTZDVJAUAKZWFP-NKFKGCMQSA-N
XLogP5.29
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (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) is (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CNC(=O)/C(C#N)=C1\SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(C(C)C)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is MTZDVJAUAKZWFP-NKFKGCMQSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2S/c1-13(2)14-5-8-17(9-6-14)28-22(30)20(10-15-4-7-16(24)11-19(15)25)31-23(28)18(12-26)21(29)27-3/h4-9,11,13,20H,10H2,1-3H3,(H,27,29)/b23-18-.
What are the key properties of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 474.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 18874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).