(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

C17H19N3O2S — CID 18874975

IUPAC(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCCC1S/C(=C(/C#N)C(=O)NC)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H19N3O2S/c1-5-14-16(22)20(12-7-6-10(2)11(3)8-12)17(23-14)13(9-18)15(21)19-4/h6-8,14H,5H2,1-4H3,(H,19,21)/b17-13-
InChIKeyDOPMCQDYJRERRZ-LGMDPLHJSA-N
MW329.43 g/mol
LogP2.64
Rot. Bonds3

About (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 18874975) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID18874975
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCCC1S/C(=C(/C#N)C(=O)NC)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H19N3O2S/c1-5-14-16(22)20(12-7-6-10(2)11(3)8-12)17(23-14)13(9-18)15(21)19-4/h6-8,14H,5H2,1-4H3,(H,19,21)/b17-13-
InChIKeyDOPMCQDYJRERRZ-LGMDPLHJSA-N
XLogP2.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.64
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-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 18874975) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CCC1S/C(=C(/C#N)C(=O)NC)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is DOPMCQDYJRERRZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-5-14-16(22)20(12-7-6-10(2)11(3)8-12)17(23-14)13(9-18)15(21)19-4/h6-8,14H,5H2,1-4H3,(H,19,21)/b17-13-.
What are the key properties of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 329.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 18874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).