methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C16H12BrNO4S — CID 53094583

IUPACmethyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12BrNO4S/c1-22-16(19)15-10-18(12-8-6-11(17)7-9-12)13-4-2-3-5-14(13)23(15,20)21/h2-10H,1H3
InChIKeyXKJQPMGOMWVIFP-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.39
Rot. Bonds2

About methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53094583) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53094583
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Namemethyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12BrNO4S/c1-22-16(19)15-10-18(12-8-6-11(17)7-9-12)13-4-2-3-5-14(13)23(15,20)21/h2-10H,1H3
InChIKeyXKJQPMGOMWVIFP-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.39
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-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563
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 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
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
4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46296986
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 46390736

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 53094583) is methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is XKJQPMGOMWVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c1-22-16(19)15-10-18(12-8-6-11(17)7-9-12)13-4-2-3-5-14(13)23(15,20)21/h2-10H,1H3.
What are the key properties of methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 394.25 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53094583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).