(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C22H23NO5S — CID 8921925

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H23NO5S/c1-3-27-19-9-8-16(15(2)24)12-17(19)13-28-22(26)10-11-23-18-6-4-5-7-20(18)29-14-21(23)25/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyRVZYGFRVYNWMAX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.86
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921925) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921925
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H23NO5S/c1-3-27-19-9-8-16(15(2)24)12-17(19)13-28-22(26)10-11-23-18-6-4-5-7-20(18)29-14-21(23)25/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyRVZYGFRVYNWMAX-UHFFFAOYSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921740
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921299
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921925) is (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is CCOc1ccc(C(C)=O)cc1COC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is RVZYGFRVYNWMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-27-19-9-8-16(15(2)24)12-17(19)13-28-22(26)10-11-23-18-6-4-5-7-20(18)29-14-21(23)25/h4-9,12H,3,10-11,13-14H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 413.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).