2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate

C15H10BrN2O4S- — CID 134112343

IUPAC2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate
SMILESO=C(Nc1ccc(Br)cc1)C1=C([O-])Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H11BrN2O4S/c16-9-5-7-10(8-6-9)17-14(19)13-15(20)18-11-3-1-2-4-12(11)23(13,21)22/h1-8,18,20H,(H,17,19)/p-1
InChIKeyPXEOGIYPISFODB-UHFFFAOYSA-M
MW394.23 g/mol
LogP1.82
Rot. Bonds2

About 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate

2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate (PubChem CID 134112343) has the molecular formula C15H10BrN2O4S- and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate
PubChem CID134112343
Molecular FormulaC15H10BrN2O4S-
Molecular Weight394.23 g/mol
Exact Mass392.96
IUPAC Name2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate
SMILESO=C(Nc1ccc(Br)cc1)C1=C([O-])Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H11BrN2O4S/c16-9-5-7-10(8-6-9)17-14(19)13-15(20)18-11-3-1-2-4-12(11)23(13,21)22/h1-8,18,20H,(H,17,19)/p-1
InChIKeyPXEOGIYPISFODB-UHFFFAOYSA-M
XLogP1.82
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate (CID 134112343) is 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate is O=C(Nc1ccc(Br)cc1)C1=C([O-])Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate?
The InChIKey is PXEOGIYPISFODB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrN2O4S/c16-9-5-7-10(8-6-9)17-14(19)13-15(20)18-11-3-1-2-4-12(11)23(13,21)22/h1-8,18,20H,(H,17,19)/p-1.
What are the key properties of 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate?
2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate has a molecular weight of 394.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate is sourced from PubChem (CID 134112343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).