methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C13H9ClN2O3S — CID 123189501

IUPACmethyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1SCC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-3-8(14)5-9/h2-5H,7H2,1H3
InChIKeyWQSGERBPAHNRIU-UHFFFAOYSA-N
MW308.75 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 123189501) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID123189501
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Namemethyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1SCC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-3-8(14)5-9/h2-5H,7H2,1H3
InChIKeyWQSGERBPAHNRIU-UHFFFAOYSA-N
XLogP2.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123817096
methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 144675349
(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-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
CID 18876006
ethane;methyl 2-cyanoacetate;methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 144675370
2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 170995263
(2Z)-2-cyano-2-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875363
(2E)-2-cyano-N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2341069
N-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methylbenzamide
CID 16741733
methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
CID 4224794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 123189501) is methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is COC(=O)C(C#N)=C1SCC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is WQSGERBPAHNRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-3-8(14)5-9/h2-5H,7H2,1H3.
What are the key properties of methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 308.75 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 123189501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).