ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate

C20H20N2O4S — CID 34202240

IUPACethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C20H20N2O4S/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyLGUGVTCFCZIFEX-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.33
Rot. Bonds6

About ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate

ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate (PubChem CID 34202240) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
PubChem CID34202240
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C20H20N2O4S/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyLGUGVTCFCZIFEX-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzamide
CID 29331567
propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 27669347
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
CID 20907144
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210880
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
3-(3-oxo-1,4-benzothiazin-4-yl)-N-quinolin-3-ylpropanamide
CID 31031128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate (CID 34202240) is ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCN2C(=O)CSc3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The InChIKey is LGUGVTCFCZIFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 34202240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).