2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide

C11H9BrN4O2S2 — CID 2121976

IUPAC2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1nncs1)NNC(=O)c1ccccc1Br
InChIInChI=1S/C11H9BrN4O2S2/c12-8-4-2-1-3-7(8)10(18)15-14-9(17)5-19-11-16-13-6-20-11/h1-4,6H,5H2,(H,14,17)(H,15,18)
InChIKeyIPCODSUTJREKFK-UHFFFAOYSA-N
MW373.26 g/mol
LogP1.85
Rot. Bonds4

About 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide

2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 2121976) has the molecular formula C11H9BrN4O2S2 and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide
PubChem CID2121976
Molecular FormulaC11H9BrN4O2S2
Molecular Weight373.26 g/mol
Exact Mass371.94
IUPAC Name2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1nncs1)NNC(=O)c1ccccc1Br
InChIInChI=1S/C11H9BrN4O2S2/c12-8-4-2-1-3-7(8)10(18)15-14-9(17)5-19-11-16-13-6-20-11/h1-4,6H,5H2,(H,14,17)(H,15,18)
InChIKeyIPCODSUTJREKFK-UHFFFAOYSA-N
XLogP1.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 7692277
2-bromo-N-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzamide
CID 1375817
2-fluoro-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide
CID 8302691
4-fluoro-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide
CID 16377938
4-fluoro-N'-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 17545546
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 45649910
N-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-2-bromobenzamide
CID 1365746
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 2413596
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
N-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide
CID 2222723
2-bromo-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide
CID 2449111
4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 2507348

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide (CID 2121976) is 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide is O=C(CSc1nncs1)NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is IPCODSUTJREKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S2/c12-8-4-2-1-3-7(8)10(18)15-14-9(17)5-19-11-16-13-6-20-11/h1-4,6H,5H2,(H,14,17)(H,15,18).
What are the key properties of 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide?
2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 373.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 2121976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).