2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone

C25H21BrN2O4S — CID 2039544

IUPAC2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone
SMILESCCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C25H21BrN2O4S/c1-2-27-23-20-10-6-7-11-22(20)33(31,32)28(16-21(29)17-12-14-19(26)15-13-17)24(23)25(30)18-8-4-3-5-9-18/h3-15,27H,2,16H2,1H3
InChIKeyRDYOWQUXTOFILH-UHFFFAOYSA-N
MW525.42 g/mol
LogP4.50
Rot. Bonds7

About 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone

2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone (PubChem CID 2039544) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone
PubChem CID2039544
Molecular FormulaC25H21BrN2O4S
Molecular Weight525.42 g/mol
Exact Mass524.04
IUPAC Name2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone
SMILESCCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C25H21BrN2O4S/c1-2-27-23-20-10-6-7-11-22(20)33(31,32)28(16-21(29)17-12-14-19(26)15-13-17)24(23)25(30)18-8-4-3-5-9-18/h3-15,27H,2,16H2,1H3
InChIKeyRDYOWQUXTOFILH-UHFFFAOYSA-N
XLogP4.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone (CID 2039544) is 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone is CCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone?
The InChIKey is RDYOWQUXTOFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-2-27-23-20-10-6-7-11-22(20)33(31,32)28(16-21(29)17-12-14-19(26)15-13-17)24(23)25(30)18-8-4-3-5-9-18/h3-15,27H,2,16H2,1H3.
What are the key properties of 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone?
2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone has a molecular weight of 525.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-4-(ethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 2039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).