2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one

C6H6N2O3S — CID 155432014

IUPAC2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
SMILESCS1(=O)=NC(=O)Cc2ncoc21
InChIInChI=1S/C6H6N2O3S/c1-12(10)6-4(7-3-11-6)2-5(9)8-12/h3H,2H2,1H3
InChIKeyQCEPXZQYZUGPAH-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.21
Rot. Bonds

About 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one

2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one (PubChem CID 155432014) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one.

Molecular Properties

Compound Name2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
PubChem CID155432014
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
SMILESCS1(=O)=NC(=O)Cc2ncoc21
InChIInChI=1S/C6H6N2O3S/c1-12(10)6-4(7-3-11-6)2-5(9)8-12/h3H,2H2,1H3
InChIKeyQCEPXZQYZUGPAH-UHFFFAOYSA-N
XLogP0.21
TPSA72.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The IUPAC name of 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one (CID 155432014) is 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one.
What is the SMILES notation for 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The canonical SMILES for 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one is CS1(=O)=NC(=O)Cc2ncoc21.
What is the InChIKey of 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The InChIKey is QCEPXZQYZUGPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-12(10)6-4(7-3-11-6)2-5(9)8-12/h3H,2H2,1H3.
What are the key properties of 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one has a molecular weight of 186.19 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one is sourced from PubChem (CID 155432014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).