3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C16H12FNO4S — CID 91033847

IUPAC3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cccc(F)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12FNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3
InChIKeyNNYSTWDUOXLZNH-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.89
Rot. Bonds2

About 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91033847) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID91033847
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cccc(F)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12FNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3
InChIKeyNNYSTWDUOXLZNH-UHFFFAOYSA-N
XLogP1.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 91033847) is 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2cccc(F)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is NNYSTWDUOXLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3.
What are the key properties of 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 333.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91033847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).