methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C16H10F3NO4S — CID 50927981

IUPACmethyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C16H10F3NO4S/c1-24-16(21)15-8-20(10-3-4-11(18)12(19)7-10)13-5-2-9(17)6-14(13)25(15,22)23/h2-8H,1H3
InChIKeyAIFGIYUUTDEHJG-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.04
Rot. Bonds2

About methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 50927981) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID50927981
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Namemethyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C16H10F3NO4S/c1-24-16(21)15-8-20(10-3-4-11(18)12(19)7-10)13-5-2-9(17)6-14(13)25(15,22)23/h2-8H,1H3
InChIKeyAIFGIYUUTDEHJG-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 91886960
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125368

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 50927981) is methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2ccc(F)c(F)c2)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is AIFGIYUUTDEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c1-24-16(21)15-8-20(10-3-4-11(18)12(19)7-10)13-5-2-9(17)6-14(13)25(15,22)23/h2-8H,1H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 50927981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).