2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide

C29H46Cl2N2O2S — CID 11478495

IUPAC2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H46Cl2N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-26(34)22-33-27(35)23-36-29(33)28-24(30)19-18-20-25(28)31/h18-20,29H,2-17,21-23H2,1H3,(H,32,34)
InChIKeyUEMAPYYFLKPNQB-UHFFFAOYSA-N
MW557.67 g/mol
LogP8.95
Rot. Bonds20

About 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide

2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide (PubChem CID 11478495) has the molecular formula C29H46Cl2N2O2S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide
PubChem CID11478495
Molecular FormulaC29H46Cl2N2O2S
Molecular Weight557.67 g/mol
Exact Mass556.27
IUPAC Name2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H46Cl2N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-26(34)22-33-27(35)23-36-29(33)28-24(30)19-18-20-25(28)31/h18-20,29H,2-17,21-23H2,1H3,(H,32,34)
InChIKeyUEMAPYYFLKPNQB-UHFFFAOYSA-N
XLogP8.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 58.95
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-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide (CID 11478495) is 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide is CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)CSC1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide?
The InChIKey is UEMAPYYFLKPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46Cl2N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-26(34)22-33-27(35)23-36-29(33)28-24(30)19-18-20-25(28)31/h18-20,29H,2-17,21-23H2,1H3,(H,32,34).
What are the key properties of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide?
2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide has a molecular weight of 557.67 g/mol, XLogP of 8.95, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-octadecylacetamide is sourced from PubChem (CID 11478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).