6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C8H7FN2O4S — CID 134828556

IUPAC6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)ccc2c1NC(=O)NS2(=O)=O
InChIInChI=1S/C8H7FN2O4S/c1-15-7-4(9)2-3-5-6(7)10-8(12)11-16(5,13)14/h2-3H,1H3,(H2,10,11,12)
InChIKeyCSWXBDXCSYQMQN-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.66
Rot. Bonds1

About 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 134828556) has the molecular formula C8H7FN2O4S and a molecular weight of 246.22 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID134828556
Molecular FormulaC8H7FN2O4S
Molecular Weight246.22 g/mol
Exact Mass246.01
IUPAC Name6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)ccc2c1NC(=O)NS2(=O)=O
InChIInChI=1S/C8H7FN2O4S/c1-15-7-4(9)2-3-5-6(7)10-8(12)11-16(5,13)14/h2-3H,1H3,(H2,10,11,12)
InChIKeyCSWXBDXCSYQMQN-UHFFFAOYSA-N
XLogP0.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 134828556) is 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is COc1c(F)ccc2c1NC(=O)NS2(=O)=O.
What is the InChIKey of 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is CSWXBDXCSYQMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O4S/c1-15-7-4(9)2-3-5-6(7)10-8(12)11-16(5,13)14/h2-3H,1H3,(H2,10,11,12).
What are the key properties of 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 246.22 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 134828556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).