2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one

C17H12BrNO4S — CID 137093193

IUPAC2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one
SMILESCc1cc2cnc(/C=C/c3cc(O)c(O)c(Br)c3)sc-2c(O)c1=O
InChIInChI=1S/C17H12BrNO4S/c1-8-4-10-7-19-13(24-17(10)16(23)14(8)21)3-2-9-5-11(18)15(22)12(20)6-9/h2-7,20,22-23H,1H3/b3-2+
InChIKeyCXJYXDJBPZALLD-NSCUHMNNSA-N
MW406.26 g/mol
LogP3.97
Rot. Bonds2

About 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one

2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one (PubChem CID 137093193) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one.

Molecular Properties

Compound Name2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one
PubChem CID137093193
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one
SMILESCc1cc2cnc(/C=C/c3cc(O)c(O)c(Br)c3)sc-2c(O)c1=O
InChIInChI=1S/C17H12BrNO4S/c1-8-4-10-7-19-13(24-17(10)16(23)14(8)21)3-2-9-5-11(18)15(22)12(20)6-9/h2-7,20,22-23H,1H3/b3-2+
InChIKeyCXJYXDJBPZALLD-NSCUHMNNSA-N
XLogP3.97
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one?
The IUPAC name of 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one (CID 137093193) is 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one.
What is the SMILES notation for 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one?
The canonical SMILES for 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one is Cc1cc2cnc(/C=C/c3cc(O)c(O)c(Br)c3)sc-2c(O)c1=O.
What is the InChIKey of 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one?
The InChIKey is CXJYXDJBPZALLD-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-8-4-10-7-19-13(24-17(10)16(23)14(8)21)3-2-9-5-11(18)15(22)12(20)6-9/h2-7,20,22-23H,1H3/b3-2+.
What are the key properties of 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one?
2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one has a molecular weight of 406.26 g/mol, XLogP of 3.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromo-4,5-dihydroxyphenyl)ethenyl]-8-hydroxy-6-methyl-1,3-benzothiazin-7-one is sourced from PubChem (CID 137093193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).