[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C24H21BrN2O4S — CID 4683129

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O4S/c1-14-11-18(15(2)27(14)17-9-7-16(25)8-10-17)20(28)13-31-23(29)12-22-24(30)26-19-5-3-4-6-21(19)32-22/h3-11,22H,12-13H2,1-2H3,(H,26,30)
InChIKeyURIPJQYCDYXTOX-UHFFFAOYSA-N
MW513.41 g/mol
LogP5.09
Rot. Bonds6

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4683129) has the molecular formula C24H21BrN2O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4683129
Molecular FormulaC24H21BrN2O4S
Molecular Weight513.41 g/mol
Exact Mass512.04
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O4S/c1-14-11-18(15(2)27(14)17-9-7-16(25)8-10-17)20(28)13-31-23(29)12-22-24(30)26-19-5-3-4-6-21(19)32-22/h3-11,22H,12-13H2,1-2H3,(H,26,30)
InChIKeyURIPJQYCDYXTOX-UHFFFAOYSA-N
XLogP5.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4683129) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is URIPJQYCDYXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4S/c1-14-11-18(15(2)27(14)17-9-7-16(25)8-10-17)20(28)13-31-23(29)12-22-24(30)26-19-5-3-4-6-21(19)32-22/h3-11,22H,12-13H2,1-2H3,(H,26,30).
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 513.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4683129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).