2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid

C9H7N3O3S — CID 114514349

IUPAC2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid
SMILESO=C(O)c1cc2nc3c(c(=O)n2[nH]1)CSC3
InChIInChI=1S/C9H7N3O3S/c13-8-4-2-16-3-6(4)10-7-1-5(9(14)15)11-12(7)8/h1,11H,2-3H2,(H,14,15)
InChIKeyOTLWGPCJAFKYQI-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.47
Rot. Bonds1

About 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid

2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid (PubChem CID 114514349) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid
PubChem CID114514349
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid
SMILESO=C(O)c1cc2nc3c(c(=O)n2[nH]1)CSC3
InChIInChI=1S/C9H7N3O3S/c13-8-4-2-16-3-6(4)10-7-1-5(9(14)15)11-12(7)8/h1,11H,2-3H2,(H,14,15)
InChIKeyOTLWGPCJAFKYQI-UHFFFAOYSA-N
XLogP0.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid?
The IUPAC name of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid (CID 114514349) is 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid.
What is the SMILES notation for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid?
The canonical SMILES for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid is O=C(O)c1cc2nc3c(c(=O)n2[nH]1)CSC3.
What is the InChIKey of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid?
The InChIKey is OTLWGPCJAFKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c13-8-4-2-16-3-6(4)10-7-1-5(9(14)15)11-12(7)8/h1,11H,2-3H2,(H,14,15).
What are the key properties of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid?
2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxylic acid is sourced from PubChem (CID 114514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).