2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid

C47H81NO4S — CID 88707070

IUPAC2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C47H81NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(46(50)51,43(45(49)53)44-48-41-37-33-34-38-42(41)52-44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,43H,3-32,35-36,39-40H2,1-2H3,(H,49,53)(H,50,51)
InChIKeyCREGUPKYTVWHGR-UHFFFAOYSA-N
MW756.23 g/mol
LogP15.74
Rot. Bonds38

About 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid

2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid (PubChem CID 88707070) has the molecular formula C47H81NO4S and a molecular weight of 756.23 g/mol. Its IUPAC name is 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
PubChem CID88707070
Molecular FormulaC47H81NO4S
Molecular Weight756.23 g/mol
Exact Mass755.59
IUPAC Name2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C47H81NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(46(50)51,43(45(49)53)44-48-41-37-33-34-38-42(41)52-44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,43H,3-32,35-36,39-40H2,1-2H3,(H,49,53)(H,50,51)
InChIKeyCREGUPKYTVWHGR-UHFFFAOYSA-N
XLogP15.74
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.23
LogP ≤ 515.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
CID 68853918
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
CID 3709134
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
CID 70495241
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-ethylhexanamide
CID 110278925
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid?
The IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid (CID 88707070) is 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid.
What is the SMILES notation for 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid?
The canonical SMILES for 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)S)c1nc2ccccc2o1.
What is the InChIKey of 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid?
The InChIKey is CREGUPKYTVWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H81NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(46(50)51,43(45(49)53)44-48-41-37-33-34-38-42(41)52-44)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,43H,3-32,35-36,39-40H2,1-2H3,(H,49,53)(H,50,51).
What are the key properties of 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid?
2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid has a molecular weight of 756.23 g/mol, XLogP of 15.74, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid is sourced from PubChem (CID 88707070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).