N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C16H11BrFN3OS2 — CID 5114040

IUPACN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1F
InChIInChI=1S/C16H11BrFN3OS2/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(24-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyRUPHWHKVHUCKJW-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.98
Rot. Bonds5

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 5114040) has the molecular formula C16H11BrFN3OS2 and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID5114040
Molecular FormulaC16H11BrFN3OS2
Molecular Weight424.32 g/mol
Exact Mass422.95
IUPAC NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1F
InChIInChI=1S/C16H11BrFN3OS2/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(24-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyRUPHWHKVHUCKJW-UHFFFAOYSA-N
XLogP4.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 5114040) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1F.
What is the InChIKey of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is RUPHWHKVHUCKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3OS2/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(24-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22).
What are the key properties of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 424.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 5114040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).