methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C17H13BrFNO4S — CID 50927961

IUPACmethyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(Br)c(C)c2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H13BrFNO4S/c1-10-7-12(4-5-13(10)18)20-9-16(17(21)24-2)25(22,23)15-6-3-11(19)8-14(15)20/h3-9H,1-2H3
InChIKeyGYXBBLWHKBAAKH-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.84
Rot. Bonds2

About methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 50927961) has the molecular formula C17H13BrFNO4S and a molecular weight of 426.26 g/mol. Its IUPAC name is methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID50927961
Molecular FormulaC17H13BrFNO4S
Molecular Weight426.26 g/mol
Exact Mass424.97
IUPAC Namemethyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(Br)c(C)c2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H13BrFNO4S/c1-10-7-12(4-5-13(10)18)20-9-16(17(21)24-2)25(22,23)15-6-3-11(19)8-14(15)20/h3-9H,1-2H3
InChIKeyGYXBBLWHKBAAKH-UHFFFAOYSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.84
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 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 91886960
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927981
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
4-(3,4-dimethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125323
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 46390736
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 50927961) is methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2ccc(Br)c(C)c2)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is GYXBBLWHKBAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO4S/c1-10-7-12(4-5-13(10)18)20-9-16(17(21)24-2)25(22,23)15-6-3-11(19)8-14(15)20/h3-9H,1-2H3.
What are the key properties of methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 426.26 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 50927961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).