2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide

C29H48N2O3S — CID 10006337

IUPAC2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)C1c1ccccc1
InChIInChI=1S/C29H48N2O3S/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)25-35(34)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32)
InChIKeyVDJRMDWHBSYFCO-UHFFFAOYSA-N
MW504.78 g/mol
LogP6.65
Rot. Bonds20

About 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide

2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide (PubChem CID 10006337) has the molecular formula C29H48N2O3S and a molecular weight of 504.78 g/mol. Its IUPAC name is 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide
PubChem CID10006337
Molecular FormulaC29H48N2O3S
Molecular Weight504.78 g/mol
Exact Mass504.34
IUPAC Name2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)C1c1ccccc1
InChIInChI=1S/C29H48N2O3S/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)25-35(34)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32)
InChIKeyVDJRMDWHBSYFCO-UHFFFAOYSA-N
XLogP6.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.65
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 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide?
The IUPAC name of 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide (CID 10006337) is 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide.
What is the SMILES notation for 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide?
The canonical SMILES for 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide is CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CS(=O)C1c1ccccc1.
What is the InChIKey of 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide?
The InChIKey is VDJRMDWHBSYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O3S/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)25-35(34)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 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide?
2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide has a molecular weight of 504.78 g/mol, XLogP of 6.65, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-2-phenyl-1,3-thiazolidin-3-yl)-N-octadecylacetamide is sourced from PubChem (CID 10006337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).