4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid

C28H33NO5S — CID 53233908

IUPAC4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)C(C)Oc2ccc(OCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C28H33NO5S/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)34-24-17-15-23(16-18-24)33-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31)
InChIKeyOCBOJHBVHBNLGZ-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.30
Rot. Bonds15

About 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid

4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 53233908) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
PubChem CID53233908
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)C(C)Oc2ccc(OCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C28H33NO5S/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)34-24-17-15-23(16-18-24)33-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31)
InChIKeyOCBOJHBVHBNLGZ-UHFFFAOYSA-N
XLogP6.30
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.30
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-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid (CID 53233908) is 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid is Cc1nc(C(=O)C(C)Oc2ccc(OCCCCCc3ccccc3)cc2)sc1CCCC(=O)O.
What is the InChIKey of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is OCBOJHBVHBNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)34-24-17-15-23(16-18-24)33-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 495.64 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 53233908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).