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

C12H9BrN4O2S2 — CID 79343675

IUPAC5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione
SMILESCN(C)c1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1
InChIInChI=1S/C12H9BrN4O2S2/c1-17(2)11-15-16-12(21-11)20-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,1-2H3,(H,14,18,19)
InChIKeyWUKXIXPSZRHDKN-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.65
Rot. Bonds3

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

5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione (PubChem CID 79343675) has the molecular formula C12H9BrN4O2S2 and a molecular weight of 385.27 g/mol. Its IUPAC name is 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione
PubChem CID79343675
Molecular FormulaC12H9BrN4O2S2
Molecular Weight385.27 g/mol
Exact Mass383.94
IUPAC Name5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione
SMILESCN(C)c1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1
InChIInChI=1S/C12H9BrN4O2S2/c1-17(2)11-15-16-12(21-11)20-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,1-2H3,(H,14,18,19)
InChIKeyWUKXIXPSZRHDKN-UHFFFAOYSA-N
XLogP2.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione (CID 79343675) is 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione is CN(C)c1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)s1.
What is the InChIKey of 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione?
The InChIKey is WUKXIXPSZRHDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S2/c1-17(2)11-15-16-12(21-11)20-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,1-2H3,(H,14,18,19).
What are the key properties of 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione has a molecular weight of 385.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79343675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).