ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate

C18H16FNO4S — CID 51042086

IUPACethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)S(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C18H16FNO4S/c1-3-24-18(21)16-12(2)20(13-8-5-4-6-9-13)25(22,23)17-14(16)10-7-11-15(17)19/h4-11H,3H2,1-2H3
InChIKeyGRFUUKSVJXKXIU-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.33
Rot. Bonds3

About ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate

ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate (PubChem CID 51042086) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate
PubChem CID51042086
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Nameethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)S(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C18H16FNO4S/c1-3-24-18(21)16-12(2)20(13-8-5-4-6-9-13)25(22,23)17-14(16)10-7-11-15(17)19/h4-11H,3H2,1-2H3
InChIKeyGRFUUKSVJXKXIU-UHFFFAOYSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate?
The IUPAC name of ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate (CID 51042086) is ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate?
The canonical SMILES for ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)S(=O)(=O)c2c(F)cccc21.
What is the InChIKey of ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate?
The InChIKey is GRFUUKSVJXKXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-3-24-18(21)16-12(2)20(13-8-5-4-6-9-13)25(22,23)17-14(16)10-7-11-15(17)19/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate?
ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-3-methyl-1,1-dioxo-2-phenyl-1λ6,2-benzothiazine-4-carboxylate is sourced from PubChem (CID 51042086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).