methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate

C12H9N3O2S — CID 13021980

IUPACmethyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\SNN=C1c1ccccc1
InChIInChI=1S/C12H9N3O2S/c1-17-12(16)9(7-13)11-10(14-15-18-11)8-5-3-2-4-6-8/h2-6,15H,1H3/b11-9-
InChIKeyWJPREINFHFSEEO-LUAWRHEFSA-N
MW259.29 g/mol
LogP1.59
Rot. Bonds2

About methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate

methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate (PubChem CID 13021980) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
PubChem CID13021980
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Namemethyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\SNN=C1c1ccccc1
InChIInChI=1S/C12H9N3O2S/c1-17-12(16)9(7-13)11-10(14-15-18-11)8-5-3-2-4-6-8/h2-6,15H,1H3/b11-9-
InChIKeyWJPREINFHFSEEO-LUAWRHEFSA-N
XLogP1.59
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
CID 3291845
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate
CID 14316977
methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
CID 102278607
dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 102242689
methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
CID 13021967
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 73202331

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate (CID 13021980) is methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate is COC(=O)/C(C#N)=C1\SNN=C1c1ccccc1.
What is the InChIKey of methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate?
The InChIKey is WJPREINFHFSEEO-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-17-12(16)9(7-13)11-10(14-15-18-11)8-5-3-2-4-6-8/h2-6,15H,1H3/b11-9-.
What are the key properties of methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate?
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate has a molecular weight of 259.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate is sourced from PubChem (CID 13021980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).