N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C18H16BrN3O4S — CID 54735305

IUPACN-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESC/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11(12-7-3-5-9-14(12)19)20-21-18(24)16-17(23)13-8-4-6-10-15(13)27(25,26)22(16)2/h3-10,23H,1-2H3,(H,21,24)/b20-11+
InChIKeyVRNBNHDRRKTINU-RGVLZGJSSA-N
MW450.31 g/mol
LogP2.85
Rot. Bonds3

About N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54735305) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54735305
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC NameN-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESC/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-11(12-7-3-5-9-14(12)19)20-21-18(24)16-17(23)13-8-4-6-10-15(13)27(25,26)22(16)2/h3-10,23H,1-2H3,(H,21,24)/b20-11+
InChIKeyVRNBNHDRRKTINU-RGVLZGJSSA-N
XLogP2.85
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 54735305) is N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccc1Br.
What is the InChIKey of N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is VRNBNHDRRKTINU-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-11(12-7-3-5-9-14(12)19)20-21-18(24)16-17(23)13-8-4-6-10-15(13)27(25,26)22(16)2/h3-10,23H,1-2H3,(H,21,24)/b20-11+.
What are the key properties of N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 450.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).