[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone

C22H15BrFNO4S — CID 46297207

IUPAC[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C22H15BrFNO4S/c1-29-18-8-5-14(6-9-18)22(26)21-13-25(17-4-2-3-15(23)11-17)19-12-16(24)7-10-20(19)30(21,27)28/h2-13H,1H3
InChIKeyYSCHQZZGJFTLOC-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.25
Rot. Bonds4

About [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone

[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 46297207) has the molecular formula C22H15BrFNO4S and a molecular weight of 488.33 g/mol. Its IUPAC name is [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
PubChem CID46297207
Molecular FormulaC22H15BrFNO4S
Molecular Weight488.33 g/mol
Exact Mass486.99
IUPAC Name[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C22H15BrFNO4S/c1-29-18-8-5-14(6-9-18)22(26)21-13-25(17-4-2-3-15(23)11-17)19-12-16(24)7-10-20(19)30(21,27)28/h2-13H,1H3
InChIKeyYSCHQZZGJFTLOC-UHFFFAOYSA-N
XLogP5.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.25
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

4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 53125639
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 46297343
[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
CID 46297270
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone (CID 46297207) is [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1.
What is the InChIKey of [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YSCHQZZGJFTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFNO4S/c1-29-18-8-5-14(6-9-18)22(26)21-13-25(17-4-2-3-15(23)11-17)19-12-16(24)7-10-20(19)30(21,27)28/h2-13H,1H3.
What are the key properties of [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 488.33 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 46297207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).