3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid

C26H29NO4S2 — CID 54014178

IUPAC3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1CCC(=O)O
InChIInChI=1S/C26H29NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-14H,3,6-7,10,15-18H2,1H3,(H,29,30)
InChIKeyKULXJXLIPPIJLP-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.24
Rot. Bonds14

About 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid

3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 54014178) has the molecular formula C26H29NO4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID54014178
Molecular FormulaC26H29NO4S2
Molecular Weight483.66 g/mol
Exact Mass483.15
IUPAC Name3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1CCC(=O)O
InChIInChI=1S/C26H29NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-14H,3,6-7,10,15-18H2,1H3,(H,29,30)
InChIKeyKULXJXLIPPIJLP-UHFFFAOYSA-N
XLogP6.24
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.24
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 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid (CID 54014178) is 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid is Cc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is KULXJXLIPPIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-14H,3,6-7,10,15-18H2,1H3,(H,29,30).
What are the key properties of 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 483.66 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 54014178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).