2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid

C17H14N2O4S — CID 28692152

IUPAC2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
SMILESCC(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c1-10(20)18-11-6-7-12(14(8-11)23-9-16(21)22)17-19-13-4-2-3-5-15(13)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyWXANGNXFKVUTNA-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.39
Rot. Bonds5

About 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid

2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid (PubChem CID 28692152) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
PubChem CID28692152
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
SMILESCC(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c1-10(20)18-11-6-7-12(14(8-11)23-9-16(21)22)17-19-13-4-2-3-5-15(13)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyWXANGNXFKVUTNA-UHFFFAOYSA-N
XLogP3.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)-4-(2-methylpropanoylamino)phenoxy]acetic acid
CID 28691810
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide
CID 70896939
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
CID 50824816
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid (CID 28692152) is 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid is CC(=O)Nc1ccc(-c2nc3ccccc3s2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid?
The InChIKey is WXANGNXFKVUTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10(20)18-11-6-7-12(14(8-11)23-9-16(21)22)17-19-13-4-2-3-5-15(13)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid?
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid has a molecular weight of 342.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 28692152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).