4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid

C13H15NO4S — CID 63098237

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
SMILESCCOC(CCSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-2-17-11(12(15)16)7-8-19-13-14-9-5-3-4-6-10(9)18-13/h3-6,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyPEZXZQUGRDNUFB-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.80
Rot. Bonds7

About 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid

4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid (PubChem CID 63098237) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
PubChem CID63098237
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
SMILESCCOC(CCSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-2-17-11(12(15)16)7-8-19-13-14-9-5-3-4-6-10(9)18-13/h3-6,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyPEZXZQUGRDNUFB-UHFFFAOYSA-N
XLogP2.80
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63097909
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
CID 70495241
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 17403508
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid (CID 63098237) is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid is CCOC(CCSc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid?
The InChIKey is PEZXZQUGRDNUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-17-11(12(15)16)7-8-19-13-14-9-5-3-4-6-10(9)18-13/h3-6,11H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid?
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid is sourced from PubChem (CID 63098237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).