methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate

C20H20N2O4S — CID 36774416

IUPACmethyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-20(25)15-8-6-14(7-9-15)10-11-21-18(23)12-22-16-4-2-3-5-17(16)27-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyKOSWKSIGIOWLPU-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate

methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate (PubChem CID 36774416) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
PubChem CID36774416
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-20(25)15-8-6-14(7-9-15)10-11-21-18(23)12-22-16-4-2-3-5-17(16)27-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyKOSWKSIGIOWLPU-UHFFFAOYSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate with MolForge

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51218542
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3675903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate (CID 36774416) is methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1.
What is the InChIKey of methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate?
The InChIKey is KOSWKSIGIOWLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-20(25)15-8-6-14(7-9-15)10-11-21-18(23)12-22-16-4-2-3-5-17(16)27-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate?
methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 384.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate is sourced from PubChem (CID 36774416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).