1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione

C12H8N2O3S — CID 106923021

IUPAC1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(Sc3ncco3)cc21
InChIInChI=1S/C12H8N2O3S/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6H,1H3
InChIKeyYVEAYYUCGUXJGD-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.98
Rot. Bonds2

About 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione

1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione (PubChem CID 106923021) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione.

Molecular Properties

Compound Name1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione
PubChem CID106923021
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(Sc3ncco3)cc21
InChIInChI=1S/C12H8N2O3S/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6H,1H3
InChIKeyYVEAYYUCGUXJGD-UHFFFAOYSA-N
XLogP1.98
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione?
The IUPAC name of 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione (CID 106923021) is 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione.
What is the SMILES notation for 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione?
The canonical SMILES for 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione is CN1C(=O)C(=O)c2ccc(Sc3ncco3)cc21.
What is the InChIKey of 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione?
The InChIKey is YVEAYYUCGUXJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-14-9-6-7(18-12-13-4-5-17-12)2-3-8(9)10(15)11(14)16/h2-6H,1H3.
What are the key properties of 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione?
1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione has a molecular weight of 260.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(1,3-oxazol-2-ylsulfanyl)indole-2,3-dione is sourced from PubChem (CID 106923021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).