methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate

C7H7N3O2S — CID 13021967

IUPACmethyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=NN(C)S1
InChIInChI=1S/C7H7N3O2S/c1-10-9-4-6(13-10)5(3-8)7(11)12-2/h4H,1-2H3/b6-5-
InChIKeyJWRZFAHNLYDCRN-WAYWQWQTSA-N
MW197.22 g/mol
LogP0.52
Rot. Bonds1

About methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate

methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate (PubChem CID 13021967) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
PubChem CID13021967
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Namemethyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=NN(C)S1
InChIInChI=1S/C7H7N3O2S/c1-10-9-4-6(13-10)5(3-8)7(11)12-2/h4H,1-2H3/b6-5-
InChIKeyJWRZFAHNLYDCRN-WAYWQWQTSA-N
XLogP0.52
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
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

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methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
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methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
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methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate
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methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
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methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate (CID 13021967) is methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate is COC(=O)/C(C#N)=C1/C=NN(C)S1.
What is the InChIKey of methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate?
The InChIKey is JWRZFAHNLYDCRN-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-10-9-4-6(13-10)5(3-8)7(11)12-2/h4H,1-2H3/b6-5-.
What are the key properties of methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate?
methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate has a molecular weight of 197.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate is sourced from PubChem (CID 13021967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).