methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate

C14H12N2O2S — CID 660577

IUPACmethyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1
InChIInChI=1S/C14H12N2O2S/c1-10-9-19-13(12(8-15)14(17)18-2)16(10)11-6-4-3-5-7-11/h3-7,9H,1-2H3/b13-12+
InChIKeyWQXDBLHDFLNWFB-OUKQBFOZSA-N
MW272.33 g/mol
LogP3.01
Rot. Bonds2

About methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate

methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate (PubChem CID 660577) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate
PubChem CID660577
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1
InChIInChI=1S/C14H12N2O2S/c1-10-9-19-13(12(8-15)14(17)18-2)16(10)11-6-4-3-5-7-11/h3-7,9H,1-2H3/b13-12+
InChIKeyWQXDBLHDFLNWFB-OUKQBFOZSA-N
XLogP3.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.01
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'}

Analyze methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate (CID 660577) is methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate is COC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1.
What is the InChIKey of methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate?
The InChIKey is WQXDBLHDFLNWFB-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-10-9-19-13(12(8-15)14(17)18-2)16(10)11-6-4-3-5-7-11/h3-7,9H,1-2H3/b13-12+.
What are the key properties of methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate?
methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate has a molecular weight of 272.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)acetate is sourced from PubChem (CID 660577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).