3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile

C13H10N4S — CID 107646385

IUPAC3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
SMILESCCc1nn2cc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C13H10N4S/c1-2-12-16-17-8-11(15-13(17)18-12)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3
InChIKeyPHCFCGWZHXSUBF-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.89
Rot. Bonds2

About 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile

3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile (PubChem CID 107646385) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
PubChem CID107646385
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
SMILESCCc1nn2cc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C13H10N4S/c1-2-12-16-17-8-11(15-13(17)18-12)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3
InChIKeyPHCFCGWZHXSUBF-UHFFFAOYSA-N
XLogP2.89
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644191
6-(4-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 703338
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
2-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 9122841
3-(6-chloroimidazo[1,2-b]pyridazin-2-yl)benzonitrile
CID 46835564
2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 118068430
6-(3-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646686
6-(3,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209455
tert-butyl 2-[[6-(3-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 66748173
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
6-(4-chlorophenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209415
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The IUPAC name of 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile (CID 107646385) is 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile.
What is the SMILES notation for 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The canonical SMILES for 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile is CCc1nn2cc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The InChIKey is PHCFCGWZHXSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c1-2-12-16-17-8-11(15-13(17)18-12)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3.
What are the key properties of 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile?
3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile has a molecular weight of 254.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile is sourced from PubChem (CID 107646385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).