methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C18H16BrNO6S — CID 53009398

IUPACmethyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cc(OC)cc(OC)c2)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C18H16BrNO6S/c1-24-13-7-12(8-14(9-13)25-2)20-10-17(18(21)26-3)27(22,23)16-5-4-11(19)6-15(16)20/h4-10H,1-3H3
InChIKeyAHYQSUQKHBBBQC-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.41
Rot. Bonds4

About methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53009398) has the molecular formula C18H16BrNO6S and a molecular weight of 454.30 g/mol. Its IUPAC name is methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53009398
Molecular FormulaC18H16BrNO6S
Molecular Weight454.30 g/mol
Exact Mass452.99
IUPAC Namemethyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cc(OC)cc(OC)c2)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C18H16BrNO6S/c1-24-13-7-12(8-14(9-13)25-2)20-10-17(18(21)26-3)27(22,23)16-5-4-11(19)6-15(16)20/h4-10H,1-3H3
InChIKeyAHYQSUQKHBBBQC-UHFFFAOYSA-N
XLogP3.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927981
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563
dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate
CID 164684431
(2,5-dibromophenyl)-(3,5-dimethoxyphenyl)methanone
CID 115785475
1-[5-bromo-2-(3,5-dimethoxyphenoxy)phenyl]ethanone
CID 82956350
1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone
CID 168873068

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 53009398) is methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2cc(OC)cc(OC)c2)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is AHYQSUQKHBBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6S/c1-24-13-7-12(8-14(9-13)25-2)20-10-17(18(21)26-3)27(22,23)16-5-4-11(19)6-15(16)20/h4-10H,1-3H3.
What are the key properties of methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 454.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53009398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).