[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate

C27H31NO3S2 — CID 71463495

IUPAC[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
InChIInChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3
InChIKeyPMCHMNBONGLGJB-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.86
Rot. Bonds14

About [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate

[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate (PubChem CID 71463495) has the molecular formula C27H31NO3S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate
PubChem CID71463495
Molecular FormulaC27H31NO3S2
Molecular Weight481.68 g/mol
Exact Mass481.17
IUPAC Name[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
InChIInChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3
InChIKeyPMCHMNBONGLGJB-UHFFFAOYSA-N
XLogP5.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.86
H-Bond Donors ≤ 50
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 [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate (CID 71463495) is [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate is CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1.
What is the InChIKey of [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is PMCHMNBONGLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3.
What are the key properties of [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate?
[2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 481.68 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-oxo-4-(3-phenylpropylsulfanyl)butyl]-5-(2-phenylethyl)-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 71463495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).