5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione

C10H4BrN3O2S2 — CID 79336248

IUPAC5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nncs3)c(Br)cc2C1=O
InChIInChI=1S/C10H4BrN3O2S2/c11-5-1-4-6(13-9(16)8(4)15)2-7(5)18-10-14-12-3-17-10/h1-3H,(H,13,15,16)
InChIKeyCPMMJGJXHLDEFR-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.59
Rot. Bonds2

About 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione

5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione (PubChem CID 79336248) has the molecular formula C10H4BrN3O2S2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione
PubChem CID79336248
Molecular FormulaC10H4BrN3O2S2
Molecular Weight342.20 g/mol
Exact Mass340.89
IUPAC Name5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nncs3)c(Br)cc2C1=O
InChIInChI=1S/C10H4BrN3O2S2/c11-5-1-4-6(13-9(16)8(4)15)2-7(5)18-10-14-12-3-17-10/h1-3H,(H,13,15,16)
InChIKeyCPMMJGJXHLDEFR-UHFFFAOYSA-N
XLogP2.59
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione (CID 79336248) is 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione is O=C1Nc2cc(Sc3nncs3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is CPMMJGJXHLDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrN3O2S2/c11-5-1-4-6(13-9(16)8(4)15)2-7(5)18-10-14-12-3-17-10/h1-3H,(H,13,15,16).
What are the key properties of 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 342.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1,3,4-thiadiazol-2-ylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 79336248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).