N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide

C29H48N2O4S — CID 11756449

IUPACN-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C29H48N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-27(32)24-31-28(33)25-36(34,35)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32)
InChIKeyYURSSFDQCRKVFE-UHFFFAOYSA-N
MW520.78 g/mol
LogP6.32
Rot. Bonds20

About N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide

N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide (PubChem CID 11756449) has the molecular formula C29H48N2O4S and a molecular weight of 520.78 g/mol. Its IUPAC name is N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
PubChem CID11756449
Molecular FormulaC29H48N2O4S
Molecular Weight520.78 g/mol
Exact Mass520.33
IUPAC NameN-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C29H48N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-27(32)24-31-28(33)25-36(34,35)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32)
InChIKeyYURSSFDQCRKVFE-UHFFFAOYSA-N
XLogP6.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide (CID 11756449) is N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide is CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)(=O)C1c1ccccc1.
What is the InChIKey of N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is YURSSFDQCRKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-27(32)24-31-28(33)25-36(34,35)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32).
What are the key properties of N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide?
N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 520.78 g/mol, XLogP of 6.32, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-2-(1,1,4-trioxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 11756449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).