N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C17H12BrFN4O2S2 — CID 1227915

IUPACN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN4O2S2/c18-10-5-7-11(8-6-10)20-14(24)9-26-17-23-22-16(27-17)21-15(25)12-3-1-2-4-13(12)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeySXIRFNKPAWOUQC-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.42
Rot. Bonds6

About N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 1227915) has the molecular formula C17H12BrFN4O2S2 and a molecular weight of 467.35 g/mol. Its IUPAC name is N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID1227915
Molecular FormulaC17H12BrFN4O2S2
Molecular Weight467.35 g/mol
Exact Mass465.96
IUPAC NameN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN4O2S2/c18-10-5-7-11(8-6-10)20-14(24)9-26-17-23-22-16(27-17)21-15(25)12-3-1-2-4-13(12)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeySXIRFNKPAWOUQC-UHFFFAOYSA-N
XLogP4.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 1227915) is N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is SXIRFNKPAWOUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O2S2/c18-10-5-7-11(8-6-10)20-14(24)9-26-17-23-22-16(27-17)21-15(25)12-3-1-2-4-13(12)19/h1-8H,9H2,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 467.35 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 1227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).