4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid

C26H37NO6S2 — CID 54111425

IUPAC4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C26H37NO6S2/c1-3-4-5-6-7-8-9-10-18-35(31,32)22-16-14-21(15-17-22)33-19-23(28)26-27-20(2)24(34-26)12-11-13-25(29)30/h14-17H,3-13,18-19H2,1-2H3,(H,29,30)
InChIKeyNHJNOVLFKXWWEW-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.03
Rot. Bonds18

About 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid

4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 54111425) has the molecular formula C26H37NO6S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID54111425
Molecular FormulaC26H37NO6S2
Molecular Weight523.72 g/mol
Exact Mass523.21
IUPAC Name4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C26H37NO6S2/c1-3-4-5-6-7-8-9-10-18-35(31,32)22-16-14-21(15-17-22)33-19-23(28)26-27-20(2)24(34-26)12-11-13-25(29)30/h14-17H,3-13,18-19H2,1-2H3,(H,29,30)
InChIKeyNHJNOVLFKXWWEW-UHFFFAOYSA-N
XLogP6.03
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (CID 54111425) is 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is CCCCCCCCCCS(=O)(=O)c1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1.
What is the InChIKey of 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is NHJNOVLFKXWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6S2/c1-3-4-5-6-7-8-9-10-18-35(31,32)22-16-14-21(15-17-22)33-19-23(28)26-27-20(2)24(34-26)12-11-13-25(29)30/h14-17H,3-13,18-19H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 523.72 g/mol, XLogP of 6.03, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-decylsulfonylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 54111425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).