[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H22N2O4S — CID 7276733

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C21H22N2O4S/c1-14-7-3-4-8-15(14)12-23(2)19(24)13-27-20(25)11-18-21(26)22-16-9-5-6-10-17(16)28-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeySSFHGMPDMNUHBR-SFHVURJKSA-N
MW398.48 g/mol
LogP3.00
Rot. Bonds6

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7276733) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7276733
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C21H22N2O4S/c1-14-7-3-4-8-15(14)12-23(2)19(24)13-27-20(25)11-18-21(26)22-16-9-5-6-10-17(16)28-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeySSFHGMPDMNUHBR-SFHVURJKSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55308762
[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-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9469771
N-methyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549734
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 42590346
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51181536
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7276733) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is Cc1ccccc1CN(C)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is SSFHGMPDMNUHBR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-7-3-4-8-15(14)12-23(2)19(24)13-27-20(25)11-18-21(26)22-16-9-5-6-10-17(16)28-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m0/s1.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7276733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).