4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide

C29H32N2O3S — CID 133252142

IUPAC4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide
SMILESCC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H32N2O3S/c1-29(2,3)24-11-7-8-12-25(24)34-18-17-30-27(33)22-13-15-23(16-14-22)28-31(26(32)20-35-28)19-21-9-5-4-6-10-21/h4-16,28H,17-20H2,1-3H3,(H,30,33)
InChIKeyYOHDMRWTQOANCK-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.57
Rot. Bonds8

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide (PubChem CID 133252142) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide
PubChem CID133252142
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide
SMILESCC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H32N2O3S/c1-29(2,3)24-11-7-8-12-25(24)34-18-17-30-27(33)22-13-15-23(16-14-22)28-31(26(32)20-35-28)19-21-9-5-4-6-10-21/h4-16,28H,17-20H2,1-3H3,(H,30,33)
InChIKeyYOHDMRWTQOANCK-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.57
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 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?
The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide (CID 133252142) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide.
What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?
The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide is CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?
The InChIKey is YOHDMRWTQOANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-29(2,3)24-11-7-8-12-25(24)34-18-17-30-27(33)22-13-15-23(16-14-22)28-31(26(32)20-35-28)19-21-9-5-4-6-10-21/h4-16,28H,17-20H2,1-3H3,(H,30,33).
What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide?
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide has a molecular weight of 488.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-tert-butylphenoxy)ethyl]benzamide is sourced from PubChem (CID 133252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).