6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole

C21H14BrN3OS — CID 44603922

IUPAC6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2cn3nc(COc4ccc5ccccc5c4)sc3n2)cc1
InChIInChI=1S/C21H14BrN3OS/c22-17-8-5-15(6-9-17)19-12-25-21(23-19)27-20(24-25)13-26-18-10-7-14-3-1-2-4-16(14)11-18/h1-12H,13H2
InChIKeyFIYFGTWXZWTWFS-UHFFFAOYSA-N
MW436.33 g/mol
LogP5.95
Rot. Bonds4

About 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole

6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 44603922) has the molecular formula C21H14BrN3OS and a molecular weight of 436.33 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID44603922
Molecular FormulaC21H14BrN3OS
Molecular Weight436.33 g/mol
Exact Mass435.00
IUPAC Name6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2cn3nc(COc4ccc5ccccc5c4)sc3n2)cc1
InChIInChI=1S/C21H14BrN3OS/c22-17-8-5-15(6-9-17)19-12-25-21(23-19)27-20(24-25)13-26-18-10-7-14-3-1-2-4-16(14)11-18/h1-12H,13H2
InChIKeyFIYFGTWXZWTWFS-UHFFFAOYSA-N
XLogP5.95
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 44603922) is 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole is Brc1ccc(-c2cn3nc(COc4ccc5ccccc5c4)sc3n2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is FIYFGTWXZWTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3OS/c22-17-8-5-15(6-9-17)19-12-25-21(23-19)27-20(24-25)13-26-18-10-7-14-3-1-2-4-16(14)11-18/h1-12H,13H2.
What are the key properties of 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 436.33 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(naphthalen-2-yloxymethyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 44603922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).