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

C21H22N2O4S — CID 27669347

IUPACpropyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-13-27-21(26)15-7-9-16(10-8-15)22-19(24)11-12-23-17-5-3-4-6-18(17)28-14-20(23)25/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyJXVQNTCWHVSWPF-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.72
Rot. Bonds7

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

propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate (PubChem CID 27669347) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
PubChem CID27669347
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namepropyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C21H22N2O4S/c1-2-13-27-21(26)15-7-9-16(10-8-15)22-19(24)11-12-23-17-5-3-4-6-18(17)28-14-20(23)25/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyJXVQNTCWHVSWPF-UHFFFAOYSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
N-[4-(dimethylsulfamoyl)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9328731
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210880
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
N-[4-(1H-imidazol-2-yl)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 170639935
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The IUPAC name of propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate (CID 27669347) is propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1.
What is the InChIKey of propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
The InChIKey is JXVQNTCWHVSWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-13-27-21(26)15-7-9-16(10-8-15)22-19(24)11-12-23-17-5-3-4-6-18(17)28-14-20(23)25/h3-10H,2,11-14H2,1H3,(H,22,24).
What are the key properties of propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate?
propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 27669347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).