6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

C15H13BrN2O2S — CID 61391442

IUPAC6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cccc(Br)c3O)cc2N1
InChIInChI=1S/C15H13BrN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyPGRVKNIIXWZJCE-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.81
Rot. Bonds3

About 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 61391442) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID61391442
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cccc(Br)c3O)cc2N1
InChIInChI=1S/C15H13BrN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19)
InChIKeyPGRVKNIIXWZJCE-UHFFFAOYSA-N
XLogP3.81
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 115904281
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723153
6-[(5-bromofuran-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723144
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[(2-chloro-6-methoxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 71913717
6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 104854013
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one (CID 61391442) is 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCc3cccc(Br)c3O)cc2N1.
What is the InChIKey of 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is PGRVKNIIXWZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-11-3-1-2-9(15(11)20)7-17-10-4-5-13-12(6-10)18-14(19)8-21-13/h1-6,17,20H,7-8H2,(H,18,19).
What are the key properties of 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 365.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 61391442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).