(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate

C13H11N3O2S — CID 8534679

IUPAC(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-2-11-12(19-16-15-11)13(17)18-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8H2,1H3
InChIKeyJKSAQZBNPBEJAT-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.33
Rot. Bonds4

About (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate

(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate (PubChem CID 8534679) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate
PubChem CID8534679
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-2-11-12(19-16-15-11)13(17)18-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8H2,1H3
InChIKeyJKSAQZBNPBEJAT-UHFFFAOYSA-N
XLogP2.33
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801098
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
(4-cyanophenyl)methyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 75524577
(4-cyanophenyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 61323202
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate (CID 8534679) is (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate?
The InChIKey is JKSAQZBNPBEJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-11-12(19-16-15-11)13(17)18-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate?
(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate has a molecular weight of 273.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8534679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).