2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C21H21N3O4S — CID 3045326

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(OC)cc4)nc3s2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-5-28-19-17(26-3)10-14(11-18(19)27-4)20-23-24-12-16(22-21(24)29-20)13-6-8-15(25-2)9-7-13/h6-12H,5H2,1-4H3
InChIKeyAWTGUCVAAPSZBZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.55
Rot. Bonds7

About 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045326) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045326
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(OC)cc4)nc3s2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-5-28-19-17(26-3)10-14(11-18(19)27-4)20-23-24-12-16(22-21(24)29-20)13-6-8-15(25-2)9-7-13/h6-12H,5H2,1-4H3
InChIKeyAWTGUCVAAPSZBZ-UHFFFAOYSA-N
XLogP4.55
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045326) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCOc1c(OC)cc(-c2nn3cc(-c4ccc(OC)cc4)nc3s2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is AWTGUCVAAPSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-5-28-19-17(26-3)10-14(11-18(19)27-4)20-23-24-12-16(22-21(24)29-20)13-6-8-15(25-2)9-7-13/h6-12H,5H2,1-4H3.
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 411.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).