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

C13H9BrN2O3S — CID 106923053

IUPAC5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)oc1C
InChIInChI=1S/C13H9BrN2O3S/c1-5-6(2)19-13(15-5)20-10-4-9-7(3-8(10)14)11(17)12(18)16-9/h3-4H,1-2H3,(H,16,17,18)
InChIKeyIHEKCPDXLZNPGK-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.34
Rot. Bonds2

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

5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 106923053) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID106923053
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)oc1C
InChIInChI=1S/C13H9BrN2O3S/c1-5-6(2)19-13(15-5)20-10-4-9-7(3-8(10)14)11(17)12(18)16-9/h3-4H,1-2H3,(H,16,17,18)
InChIKeyIHEKCPDXLZNPGK-UHFFFAOYSA-N
XLogP3.34
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione with MolForge

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Related Compounds

5-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923030
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 106923055
5-bromo-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 102925063
1-[2-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921672
5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione
CID 106923003
6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923028
5-bromo-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923029
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923052
5-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923054
6-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-methylindole-2,3-dione
CID 106923069
5-Bromo-3-(methylamino)-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 106923207
5-Bromo-3-(ethylamino)-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 106923228

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione (CID 106923053) is 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione is Cc1nc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)oc1C.
What is the InChIKey of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is IHEKCPDXLZNPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c1-5-6(2)19-13(15-5)20-10-4-9-7(3-8(10)14)11(17)12(18)16-9/h3-4H,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 353.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 106923053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).