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5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile

C19H8BrF2N5S2 — CID 158056078

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nccs2)ccc1F.N#Cc1cc(-c2nnc(Br)s2)ccc1F
InChIInChI=1S/C10H5FN2S.C9H3BrFN3S/c11-9-2-1-7(5-8(9)6-12)10-13-3-4-14-10;10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-5H;1-3H
InChIKeyFKBLEUQBLHOPBR-UHFFFAOYSA-N
MW488.34 g/mol
LogP5.80
Rot. Bonds2

About 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile

5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile (PubChem CID 158056078) has the molecular formula C19H8BrF2N5S2 and a molecular weight of 488.34 g/mol. Its IUPAC name is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile
PubChem CID158056078
Molecular FormulaC19H8BrF2N5S2
Molecular Weight488.34 g/mol
Exact Mass486.94
IUPAC Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nccs2)ccc1F.N#Cc1cc(-c2nnc(Br)s2)ccc1F
InChIInChI=1S/C10H5FN2S.C9H3BrFN3S/c11-9-2-1-7(5-8(9)6-12)10-13-3-4-14-10;10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-5H;1-3H
InChIKeyFKBLEUQBLHOPBR-UHFFFAOYSA-N
XLogP5.80
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile (CID 158056078) is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile is N#Cc1cc(-c2nccs2)ccc1F.N#Cc1cc(-c2nnc(Br)s2)ccc1F.
What is the InChIKey of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile?
The InChIKey is FKBLEUQBLHOPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2S.C9H3BrFN3S/c11-9-2-1-7(5-8(9)6-12)10-13-3-4-14-10;10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-5H;1-3H.
What are the key properties of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile?
5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile has a molecular weight of 488.34 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 158056078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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