ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate

C8H10N2O2S — CID 24971665

IUPACethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NCCS1
InChIInChI=1S/C8H10N2O2S/c1-2-12-8(11)6(5-9)7-10-3-4-13-7/h10H,2-4H2,1H3/b7-6+
InChIKeyQDFPKMKBCYMTFH-VOTSOKGWSA-N
MW198.25 g/mol
LogP0.62
Rot. Bonds2

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

ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate (PubChem CID 24971665) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
PubChem CID24971665
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Nameethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NCCS1
InChIInChI=1S/C8H10N2O2S/c1-2-12-8(11)6(5-9)7-10-3-4-13-7/h10H,2-4H2,1H3/b7-6+
InChIKeyQDFPKMKBCYMTFH-VOTSOKGWSA-N
XLogP0.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.62
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'}

Analyze ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 73202331
(2Z)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetamide
CID 124849651
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
CID 138478802
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate (CID 24971665) is ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate is CCOC(=O)/C(C#N)=C1\NCCS1.
What is the InChIKey of ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
The InChIKey is QDFPKMKBCYMTFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-12-8(11)6(5-9)7-10-3-4-13-7/h10H,2-4H2,1H3/b7-6+.
What are the key properties of ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate?
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate has a molecular weight of 198.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate is sourced from PubChem (CID 24971665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).