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

C16H8BrClN4O2S — CID 71505007

IUPAC6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)c1
InChIInChI=1S/C16H8BrClN4O2S/c17-10-3-1-9(2-4-10)14-8-21-16(19-14)25-15(20-21)12-7-11(22(23)24)5-6-13(12)18/h1-8H
InChIKeyZQSJQCCIFOLVNF-UHFFFAOYSA-N
MW435.69 g/mol
LogP5.45
Rot. Bonds3

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

6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 71505007) has the molecular formula C16H8BrClN4O2S and a molecular weight of 435.69 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID71505007
Molecular FormulaC16H8BrClN4O2S
Molecular Weight435.69 g/mol
Exact Mass433.92
IUPAC Name6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)c1
InChIInChI=1S/C16H8BrClN4O2S/c17-10-3-1-9(2-4-10)14-8-21-16(19-14)25-15(20-21)12-7-11(22(23)24)5-6-13(12)18/h1-8H
InChIKeyZQSJQCCIFOLVNF-UHFFFAOYSA-N
XLogP5.45
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 4173731
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209503
6-bromo-2-(2-chloro-5-nitrophenyl)imidazo[1,2-a]pyrimidine
CID 90411524
6-(4-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 703338
6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 2806480
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605
2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 70039992
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
2-bromo-6-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 43159278
2-(4-bromophenyl)-4-nitrophenol
CID 15039807

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 71505007) is 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(Cl)c(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)c1.
What is the InChIKey of 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZQSJQCCIFOLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClN4O2S/c17-10-3-1-9(2-4-10)14-8-21-16(19-14)25-15(20-21)12-7-11(22(23)24)5-6-13(12)18/h1-8H.
What are the key properties of 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 435.69 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 71505007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).