ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate

C12H9ClN4O2S — CID 2761332

IUPACethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/C#N)s1
InChIInChI=1S/C12H9ClN4O2S/c1-2-19-11(18)10-16-17(12(20-10)15-7-14)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3/b15-12-
InChIKeyQGYQEJWAXBDFEJ-QINSGFPZSA-N
MW308.75 g/mol
LogP2.15
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate

ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate (PubChem CID 2761332) has the molecular formula C12H9ClN4O2S and a molecular weight of 308.75 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
PubChem CID2761332
Molecular FormulaC12H9ClN4O2S
Molecular Weight308.75 g/mol
Exact Mass308.01
IUPAC Nameethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/C#N)s1
InChIInChI=1S/C12H9ClN4O2S/c1-2-19-11(18)10-16-17(12(20-10)15-7-14)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3/b15-12-
InChIKeyQGYQEJWAXBDFEJ-QINSGFPZSA-N
XLogP2.15
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 1193890
ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 698440
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 177437468
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate (CID 2761332) is ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/C#N)s1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is QGYQEJWAXBDFEJ-QINSGFPZSA-N. The full InChI is InChI=1S/C12H9ClN4O2S/c1-2-19-11(18)10-16-17(12(20-10)15-7-14)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3/b15-12-.
What are the key properties of ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate?
ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 308.75 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 2761332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).