2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole

C19H21N3O2S — CID 118068430

IUPAC2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIInChI=1S/C19H21N3O2S/c1-3-5-6-10-23-15-9-7-8-13-11-16(24-18(13)15)14-12-22-19(20-14)25-17(4-2)21-22/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyNBDJZLWKDVKJMA-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.34
Rot. Bonds7

About 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole

2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118068430) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118068430
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
InChIInChI=1S/C19H21N3O2S/c1-3-5-6-10-23-15-9-7-8-13-11-16(24-18(13)15)14-12-22-19(20-14)25-17(4-2)21-22/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyNBDJZLWKDVKJMA-UHFFFAOYSA-N
XLogP5.34
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole
CID 23608896
2-ethyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644191
3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
CID 107646385
6-(4-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 703338
2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 102198249
2-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 9122841
6-(2,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646364
2-butyl-6-(4-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644204
6-(5-bromo-7-methoxy-1-benzofuran-2-yl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 126729364
7-hexoxy-2-nitro-1-benzofuran
CID 71444466
2-ethyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209802
2-hexyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209447

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole (CID 118068430) is 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole is CCCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12.
What is the InChIKey of 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is NBDJZLWKDVKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-5-6-10-23-15-9-7-8-13-11-16(24-18(13)15)14-12-22-19(20-14)25-17(4-2)21-22/h7-9,11-12H,3-6,10H2,1-2H3.
What are the key properties of 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole?
2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 355.46 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).