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

C13H9ClN2O3S — CID 144675358

IUPACmethyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=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/b12-10-
InChIKeyWQSGERBPAHNRIU-BENRWUELSA-N
MW308.75 g/mol
LogP2.33
Rot. Bonds2

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

methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 144675358) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID144675358
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Namemethyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=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/b12-10-
InChIKeyWQSGERBPAHNRIU-BENRWUELSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 144675358) is methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is WQSGERBPAHNRIU-BENRWUELSA-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/b12-10-.
What are the key properties of methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
methyl (2Z)-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 (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 144675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).