2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H11FN2O4S — CID 19834905

IUPAC2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)NC(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C14H11FN2O4S/c1-21-11-6-7-13-12(8-11)16-14(18)17(22(13,19)20)10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,18)
InChIKeyINFGLIPGXHPDRL-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.58
Rot. Bonds2

About 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19834905) has the molecular formula C14H11FN2O4S and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19834905
Molecular FormulaC14H11FN2O4S
Molecular Weight322.32 g/mol
Exact Mass322.04
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)NC(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C14H11FN2O4S/c1-21-11-6-7-13-12(8-11)16-14(18)17(22(13,19)20)10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,18)
InChIKeyINFGLIPGXHPDRL-UHFFFAOYSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 19834905) is 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is COc1ccc2c(c1)NC(=O)N(c1ccc(F)cc1)S2(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is INFGLIPGXHPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4S/c1-21-11-6-7-13-12(8-11)16-14(18)17(22(13,19)20)10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,18).
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 322.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19834905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).