N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide

C9H3BrF3N3OS — CID 118016459

IUPACN-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide
SMILESO=C(Nc1nnc(Br)s1)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H3BrF3N3OS/c10-8-15-16-9(18-8)14-7(17)5-3(11)1-2-4(12)6(5)13/h1-2H,(H,14,16,17)
InChIKeyFBWUQWVKYNMAHO-UHFFFAOYSA-N
MW338.11 g/mol
LogP2.97
Rot. Bonds2

About N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide (PubChem CID 118016459) has the molecular formula C9H3BrF3N3OS and a molecular weight of 338.11 g/mol. Its IUPAC name is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide
PubChem CID118016459
Molecular FormulaC9H3BrF3N3OS
Molecular Weight338.11 g/mol
Exact Mass336.91
IUPAC NameN-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide
SMILESO=C(Nc1nnc(Br)s1)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H3BrF3N3OS/c10-8-15-16-9(18-8)14-7(17)5-3(11)1-2-4(12)6(5)13/h1-2H,(H,14,16,17)
InChIKeyFBWUQWVKYNMAHO-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide?
The IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide (CID 118016459) is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide?
The canonical SMILES for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide is O=C(Nc1nnc(Br)s1)c1c(F)ccc(F)c1F.
What is the InChIKey of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide?
The InChIKey is FBWUQWVKYNMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3OS/c10-8-15-16-9(18-8)14-7(17)5-3(11)1-2-4(12)6(5)13/h1-2H,(H,14,16,17).
What are the key properties of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide?
N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide has a molecular weight of 338.11 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2,3,6-trifluorobenzamide is sourced from PubChem (CID 118016459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).