(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide

C21H19N3O3S — CID 18876006

IUPAC(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C21H19N3O3S/c1-13-8-9-15(10-14(13)2)24-19(25)12-28-21(24)16(11-22)20(26)23-17-6-4-5-7-18(17)27-3/h4-10H,12H2,1-3H3,(H,23,26)/b21-16-
InChIKeyDEORZPRGXDQCAJ-PGMHBOJBSA-N
MW393.47 g/mol
LogP3.77
Rot. Bonds4

About (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide (PubChem CID 18876006) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
PubChem CID18876006
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C21H19N3O3S/c1-13-8-9-15(10-14(13)2)24-19(25)12-28-21(24)16(11-22)20(26)23-17-6-4-5-7-18(17)27-3/h4-10H,12H2,1-3H3,(H,23,26)/b21-16-
InChIKeyDEORZPRGXDQCAJ-PGMHBOJBSA-N
XLogP3.77
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide
CID 18876027
2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 170995263
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123189501
(2Z)-2-cyano-N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 6229473
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 18875869
(2E)-2-cyano-N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2341069
(2Z)-2-cyano-2-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875363
(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-2-ylidene]acetamide
CID 18875968
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874984
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874975
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 4728896
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875557

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide (CID 18876006) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C)c(C)c1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide?
The InChIKey is DEORZPRGXDQCAJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-8-9-15(10-14(13)2)24-19(25)12-28-21(24)16(11-22)20(26)23-17-6-4-5-7-18(17)27-3/h4-10H,12H2,1-3H3,(H,23,26)/b21-16-.
What are the key properties of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide?
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 18876006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).