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

C21H21N3O3S — CID 3045322

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(C)cc4)nc3s2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-5-27-19-17(25-3)10-15(11-18(19)26-4)20-23-24-12-16(22-21(24)28-20)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3
InChIKeyCJWVMIOMWUWPHY-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.85
Rot. Bonds6

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

2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045322) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045322
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(C)cc4)nc3s2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-5-27-19-17(25-3)10-15(11-18(19)26-4)20-23-24-12-16(22-21(24)28-20)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3
InChIKeyCJWVMIOMWUWPHY-UHFFFAOYSA-N
XLogP4.85
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045322) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCOc1c(OC)cc(-c2nn3cc(-c4ccc(C)cc4)nc3s2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is CJWVMIOMWUWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-5-27-19-17(25-3)10-15(11-18(19)26-4)20-23-24-12-16(22-21(24)28-20)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3.
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 395.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).