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

C26H37NO4S2 — CID 54202747

IUPAC4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCCCCCCCCCSc1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C26H37NO4S2/c1-3-4-5-6-7-8-9-10-18-32-22-16-14-21(15-17-22)31-19-23(28)26-27-20(2)24(33-26)12-11-13-25(29)30/h14-17H,3-13,18-19H2,1-2H3,(H,29,30)
InChIKeyPQKCCPFWAJBCRH-UHFFFAOYSA-N
MW491.72 g/mol
LogP7.35
Rot. Bonds18

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

4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 54202747) has the molecular formula C26H37NO4S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID54202747
Molecular FormulaC26H37NO4S2
Molecular Weight491.72 g/mol
Exact Mass491.22
IUPAC Name4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCCCCCCCCCSc1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C26H37NO4S2/c1-3-4-5-6-7-8-9-10-18-32-22-16-14-21(15-17-22)31-19-23(28)26-27-20(2)24(33-26)12-11-13-25(29)30/h14-17H,3-13,18-19H2,1-2H3,(H,29,30)
InChIKeyPQKCCPFWAJBCRH-UHFFFAOYSA-N
XLogP7.35
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (CID 54202747) is 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is CCCCCCCCCCSc1ccc(OCC(=O)c2nc(C)c(CCCC(=O)O)s2)cc1.
What is the InChIKey of 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is PQKCCPFWAJBCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S2/c1-3-4-5-6-7-8-9-10-18-32-22-16-14-21(15-17-22)31-19-23(28)26-27-20(2)24(33-26)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-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 491.72 g/mol, XLogP of 7.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-decylsulfanylphenoxy)acetyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 54202747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).