methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate

C7H8N2O2S — CID 73202331

IUPACmethyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1NCCS1
InChIInChI=1S/C7H8N2O2S/c1-11-7(10)5(4-8)6-9-2-3-12-6/h9H,2-3H2,1H3
InChIKeyPFGDISKOQDRRLJ-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.23
Rot. Bonds1

About methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate

methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate (PubChem CID 73202331) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
PubChem CID73202331
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Namemethyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1NCCS1
InChIInChI=1S/C7H8N2O2S/c1-11-7(10)5(4-8)6-9-2-3-12-6/h9H,2-3H2,1H3
InChIKeyPFGDISKOQDRRLJ-UHFFFAOYSA-N
XLogP0.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.23
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

ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
(2Z)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetamide
CID 124849651
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975
methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
CID 143189077
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate
CID 15947005
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
CID 13021967
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
CID 13021980
methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123817096

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The IUPAC name of methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate (CID 73202331) is methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate.
What is the SMILES notation for methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The canonical SMILES for methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate is COC(=O)C(C#N)=C1NCCS1.
What is the InChIKey of methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The InChIKey is PFGDISKOQDRRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-11-7(10)5(4-8)6-9-2-3-12-6/h9H,2-3H2,1H3.
What are the key properties of methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate has a molecular weight of 184.22 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate is sourced from PubChem (CID 73202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).