N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide

C35H52N2O2S — CID 11215178

IUPACN-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-33(38)28-37-34(39)29-40-35(37)32-25-23-31(24-26-32)30-21-18-17-19-22-30/h17-19,21-26,35H,2-16,20,27-29H2,1H3,(H,36,38)
InChIKeyJUPYHOBMLKIBKI-UHFFFAOYSA-N
MW564.88 g/mol
LogP9.31
Rot. Bonds21

About N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide

N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 11215178) has the molecular formula C35H52N2O2S and a molecular weight of 564.88 g/mol. Its IUPAC name is N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide
PubChem CID11215178
Molecular FormulaC35H52N2O2S
Molecular Weight564.88 g/mol
Exact Mass564.37
IUPAC NameN-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-33(38)28-37-34(39)29-40-35(37)32-25-23-31(24-26-32)30-21-18-17-19-22-30/h17-19,21-26,35H,2-16,20,27-29H2,1H3,(H,36,38)
InChIKeyJUPYHOBMLKIBKI-UHFFFAOYSA-N
XLogP9.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide (CID 11215178) is N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide is CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JUPYHOBMLKIBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-33(38)28-37-34(39)29-40-35(37)32-25-23-31(24-26-32)30-21-18-17-19-22-30/h17-19,21-26,35H,2-16,20,27-29H2,1H3,(H,36,38).
What are the key properties of N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide?
N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 564.88 g/mol, XLogP of 9.31, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 11215178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).