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

C20H19BrN2O4S — CID 55308762

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C20H19BrN2O4S/c1-23(11-13-6-2-3-7-14(13)21)18(24)12-27-19(25)10-17-20(26)22-15-8-4-5-9-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,22,26)
InChIKeyGMQYNZIBRRQOHO-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.45
Rot. Bonds6

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

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55308762) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55308762
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C20H19BrN2O4S/c1-23(11-13-6-2-3-7-14(13)21)18(24)12-27-19(25)10-17-20(26)22-15-8-4-5-9-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,22,26)
InChIKeyGMQYNZIBRRQOHO-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276733
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27824819
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27774120
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 8008349
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
N-methyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549734
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 42590346
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9469771
N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 40954509
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9182914

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55308762) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CN(Cc1ccccc1Br)C(=O)COC(=O)CC1Sc2ccccc2NC1=O.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is GMQYNZIBRRQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-23(11-13-6-2-3-7-14(13)21)18(24)12-27-19(25)10-17-20(26)22-15-8-4-5-9-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,22,26).
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 463.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55308762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).