N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C31H35N3O3S — CID 3272291

About N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 3272291) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 3272291
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCCCc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(Cc3ccc(OC)cc3)C2=O)cc1
• InChI: InChI=1S/C31H35N3O3S/c1-5-6-7-23-9-14-25(15-10-23)32-29(35)19-28-30(36)34(20-24-11-16-27(37-4)17-12-24)31(38-28)33-26-13-8-21(2)22(3)18-26/h8-18,28H,5-7,19-20H2,1-4H3,(H,32,35)/b33-31-
• InChIKey: JUERSSZUNSEKDA-FPODKLOTSA-N
• XLogP: 6.82
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 3272291) is N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCCCc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(Cc3ccc(OC)cc3)C2=O)cc1.

What is the InChIKey of N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is JUERSSZUNSEKDA-FPODKLOTSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-5-6-7-23-9-14-25(15-10-23)32-29(35)19-28-30(36)34(20-24-11-16-27(37-4)17-12-24)31(38-28)33-26-13-8-21(2)22(3)18-26/h8-18,28H,5-7,19-20H2,1-4H3,(H,32,35)/b33-31-.

What are the key properties of N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 529.71 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 3272291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).