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

C29H31ClN2O3S — CID 133252163

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

N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide (PubChem CID 133252163) has the molecular formula C29H31ClN2O3S and a molecular weight of 523.10 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide
• PubChem CID: 133252163
• Molecular Formula: C29H31ClN2O3S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide
• SMILES: CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H31ClN2O3S/c1-29(2,3)24-6-4-5-7-25(24)35-17-16-31-27(34)21-10-12-22(13-11-21)28-32(26(33)19-36-28)18-20-8-14-23(30)15-9-20/h4-15,28H,16-19H2,1-3H3,(H,31,34)
• InChIKey: GUNXBQFMQLCHGR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide?

The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide (CID 133252163) is N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide.

What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide?

The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide is CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide?

The InChIKey is GUNXBQFMQLCHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3S/c1-29(2,3)24-6-4-5-7-25(24)35-17-16-31-27(34)21-10-12-22(13-11-21)28-32(26(33)19-36-28)18-20-8-14-23(30)15-9-20/h4-15,28H,16-19H2,1-3H3,(H,31,34).

What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide?

N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 523.10 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-tert-butylphenoxy)ethyl]-4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 133252163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).