2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate

C16H10BF5N4O2S — CID 163355522

IUPAC2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate
SMILESF[B-](F)(F)F.O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4F)sc3n2)c1.[H+]
InChIInChI=1S/C16H9FN4O2S.BF4/c17-13-7-2-1-6-12(13)15-19-20-9-14(18-16(20)24-15)10-4-3-5-11(8-10)21(22)23;2-1(3,4)5/h1-9H;/q;-1/p+1
InChIKeyJXUNIMUGCQDMOJ-UHFFFAOYSA-O
MW428.15 g/mol
LogP5.58
Rot. Bonds3

About 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate

2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate (PubChem CID 163355522) has the molecular formula C16H10BF5N4O2S and a molecular weight of 428.15 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate
PubChem CID163355522
Molecular FormulaC16H10BF5N4O2S
Molecular Weight428.15 g/mol
Exact Mass428.05
IUPAC Name2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate
SMILESF[B-](F)(F)F.O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4F)sc3n2)c1.[H+]
InChIInChI=1S/C16H9FN4O2S.BF4/c17-13-7-2-1-6-12(13)15-19-20-9-14(18-16(20)24-15)10-4-3-5-11(8-10)21(22)23;2-1(3,4)5/h1-9H;/q;-1/p+1
InChIKeyJXUNIMUGCQDMOJ-UHFFFAOYSA-O
XLogP5.58
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.15
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71505007
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 4173731
6-(3-nitrophenyl)-3-[6-[6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-pyridinyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73346282
2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone
CID 7318504
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348991
6-(3-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646686
N-(3-chloro-4-fluorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565292
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
CID 90626956

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate?
The IUPAC name of 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate (CID 163355522) is 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate.
What is the SMILES notation for 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate?
The canonical SMILES for 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate is F[B-](F)(F)F.O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4F)sc3n2)c1.[H+].
What is the InChIKey of 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate?
The InChIKey is JXUNIMUGCQDMOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H9FN4O2S.BF4/c17-13-7-2-1-6-12(13)15-19-20-9-14(18-16(20)24-15)10-4-3-5-11(8-10)21(22)23;2-1(3,4)5/h1-9H;/q;-1/p+1.
What are the key properties of 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate?
2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate has a molecular weight of 428.15 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate is sourced from PubChem (CID 163355522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).