2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid

C22H25NO4S — CID 142631929

IUPAC2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(CCCN2CSc3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-2-27-19(22(25)26)14-17-11-9-16(10-12-17)6-5-13-23-15-28-20-8-4-3-7-18(20)21(23)24/h3-4,7-12,19H,2,5-6,13-15H2,1H3,(H,25,26)
InChIKeyNAHFKQKOJGNYNZ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.86
Rot. Bonds9

About 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid

2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid (PubChem CID 142631929) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
PubChem CID142631929
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(CCCN2CSc3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-2-27-19(22(25)26)14-17-11-9-16(10-12-17)6-5-13-23-15-28-20-8-4-3-7-18(20)21(23)24/h3-4,7-12,19H,2,5-6,13-15H2,1H3,(H,25,26)
InChIKeyNAHFKQKOJGNYNZ-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-phenylpropanoic acid
CID 54403311
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 18411703
3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
CID 18411728
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2R)-3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123587
3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123642
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid (CID 142631929) is 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid is CCOC(Cc1ccc(CCCN2CSc3ccccc3C2=O)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid?
The InChIKey is NAHFKQKOJGNYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-2-27-19(22(25)26)14-17-11-9-16(10-12-17)6-5-13-23-15-28-20-8-4-3-7-18(20)21(23)24/h3-4,7-12,19H,2,5-6,13-15H2,1H3,(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 142631929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).