5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione

C11H6BrN3O2S2 — CID 79335973

IUPAC5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1
InChIInChI=1S/C11H6BrN3O2S2/c1-4-14-15-11(18-4)19-8-3-7-5(2-6(8)12)9(16)10(17)13-7/h2-3H,1H3,(H,13,16,17)
InChIKeyGXIJNFLTWBAXIB-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.90
Rot. Bonds2

About 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione

5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 79335973) has the molecular formula C11H6BrN3O2S2 and a molecular weight of 356.23 g/mol. Its IUPAC name is 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID79335973
Molecular FormulaC11H6BrN3O2S2
Molecular Weight356.23 g/mol
Exact Mass354.91
IUPAC Name5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1
InChIInChI=1S/C11H6BrN3O2S2/c1-4-14-15-11(18-4)19-8-3-7-5(2-6(8)12)9(16)10(17)13-7/h2-3H,1H3,(H,13,16,17)
InChIKeyGXIJNFLTWBAXIB-UHFFFAOYSA-N
XLogP2.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.90
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione (CID 79335973) is 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione is Cc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1.
What is the InChIKey of 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is GXIJNFLTWBAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2S2/c1-4-14-15-11(18-4)19-8-3-7-5(2-6(8)12)9(16)10(17)13-7/h2-3H,1H3,(H,13,16,17).
What are the key properties of 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 356.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79335973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).