3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C21H25NO4S — CID 71123642

IUPAC3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)N2CCSc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-3-25-19(21(23)24)14-16-8-10-17(11-9-16)26-15(2)22-12-13-27-20-7-5-4-6-18(20)22/h4-11,15,19H,3,12-14H2,1-2H3,(H,23,24)
InChIKeyZQOZDMUKIBHPQF-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.06
Rot. Bonds8

About 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 71123642) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID71123642
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)N2CCSc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-3-25-19(21(23)24)14-16-8-10-17(11-9-16)26-15(2)22-12-13-27-20-7-5-4-6-18(20)22/h4-11,15,19H,3,12-14H2,1-2H3,(H,23,24)
InChIKeyZQOZDMUKIBHPQF-UHFFFAOYSA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123587
methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate
CID 71123635
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
CID 21036293
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921
2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid
CID 174450029
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid
CID 174435889
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 71123642) is 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC(C)N2CCSc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZQOZDMUKIBHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-25-19(21(23)24)14-16-8-10-17(11-9-16)26-15(2)22-12-13-27-20-7-5-4-6-18(20)22/h4-11,15,19H,3,12-14H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 71123642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).