(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

C24H21Cl2N3O2S — CID 18875221

IUPAC(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C24H21Cl2N3O2S/c1-4-10-28-22(30)18(13-27)24-29(17-9-8-14(2)15(3)11-17)23(31)20(32-24)12-16-6-5-7-19(25)21(16)26/h4-9,11,20H,1,10,12H2,2-3H3,(H,28,30)/b24-18-
InChIKeyVUPQKJXORQOMEI-MOHJPFBDSA-N
MW486.42 g/mol
LogP5.34
Rot. Bonds6

About (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (PubChem CID 18875221) has the molecular formula C24H21Cl2N3O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
PubChem CID18875221
Molecular FormulaC24H21Cl2N3O2S
Molecular Weight486.42 g/mol
Exact Mass485.07
IUPAC Name(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C24H21Cl2N3O2S/c1-4-10-28-22(30)18(13-27)24-29(17-9-8-14(2)15(3)11-17)23(31)20(32-24)12-16-6-5-7-19(25)21(16)26/h4-9,11,20H,1,10,12H2,2-3H3,(H,28,30)/b24-18-
InChIKeyVUPQKJXORQOMEI-MOHJPFBDSA-N
XLogP5.34
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (CID 18875221) is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is C=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(C)c(C)c1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The InChIKey is VUPQKJXORQOMEI-MOHJPFBDSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S/c1-4-10-28-22(30)18(13-27)24-29(17-9-8-14(2)15(3)11-17)23(31)20(32-24)12-16-6-5-7-19(25)21(16)26/h4-9,11,20H,1,10,12H2,2-3H3,(H,28,30)/b24-18-.
What are the key properties of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide has a molecular weight of 486.42 g/mol, XLogP of 5.34, 6 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-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is sourced from PubChem (CID 18875221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).