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

C11H5BrN2O3S — CID 106923003

IUPAC5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncco3)c(Br)cc2C1=O
InChIInChI=1S/C11H5BrN2O3S/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16)
InChIKeyVGKQDJYBIIXXTK-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.72
Rot. Bonds2

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

5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione (PubChem CID 106923003) has the molecular formula C11H5BrN2O3S and a molecular weight of 325.14 g/mol. Its IUPAC name is 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione
PubChem CID106923003
Molecular FormulaC11H5BrN2O3S
Molecular Weight325.14 g/mol
Exact Mass323.92
IUPAC Name5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncco3)c(Br)cc2C1=O
InChIInChI=1S/C11H5BrN2O3S/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16)
InChIKeyVGKQDJYBIIXXTK-UHFFFAOYSA-N
XLogP2.72
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[(5-chloro-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
CID 79336533
5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione
CID 79343676
5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione
CID 79343664
5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione
CID 79336459
5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione
CID 79343675
5-fluoro-6-pyrimidin-2-ylsulfanyl-1H-indole-2,3-dione
CID 80758293
2-[(3-bromo-4-pyridinyl)sulfanyl]-1,3-oxazole
CID 106924193
5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione
CID 79335825
(1R)-1-[3-bromo-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanol
CID 106926854
methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate
CID 79335840
6-bromo-5-fluoro-1H-indole-2,3-dione
CID 67517039
5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione
CID 112660476

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione (CID 106923003) is 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ncco3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is VGKQDJYBIIXXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O3S/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16).
What are the key properties of 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione?
5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 325.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 106923003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).