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

C20H18BrN3O3S — CID 3045321

IUPAC6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1OC
InChIInChI=1S/C20H18BrN3O3S/c1-4-27-18-16(25-2)9-13(10-17(18)26-3)19-23-24-11-15(22-20(24)28-19)12-5-7-14(21)8-6-12/h5-11H,4H2,1-3H3
InChIKeyXHSQZAOSGXXMFJ-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.30
Rot. Bonds6

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

6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045321) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045321
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOc1c(OC)cc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1OC
InChIInChI=1S/C20H18BrN3O3S/c1-4-27-18-16(25-2)9-13(10-17(18)26-3)19-23-24-11-15(22-20(24)28-19)12-5-7-14(21)8-6-12/h5-11H,4H2,1-3H3
InChIKeyXHSQZAOSGXXMFJ-UHFFFAOYSA-N
XLogP5.30
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045321) is 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCOc1c(OC)cc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1OC.
What is the InChIKey of 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is XHSQZAOSGXXMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-4-27-18-16(25-2)9-13(10-17(18)26-3)19-23-24-11-15(22-20(24)28-19)12-5-7-14(21)8-6-12/h5-11H,4H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 460.35 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).