N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide

C26H27N3O5S — CID 42993996

About N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42993996) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42993996
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(NC(=O)CC2S/C(=N\c3cc(C)ccc3C)N(Cc3ccco3)C2=O)cc1OC
• InChI: InChI=1S/C26H27N3O5S/c1-16-7-8-17(2)20(12-16)28-26-29(15-19-6-5-11-34-19)25(31)23(35-26)14-24(30)27-18-9-10-21(32-3)22(13-18)33-4/h5-13,23H,14-15H2,1-4H3,(H,27,30)/b28-26-
• InChIKey: HGQMXAALHVGXJP-SGEDCAFJSA-N
• XLogP: 5.07
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 42993996) is N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(NC(=O)CC2S/C(=N\c3cc(C)ccc3C)N(Cc3ccco3)C2=O)cc1OC.

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

The InChIKey is HGQMXAALHVGXJP-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-7-8-17(2)20(12-16)28-26-29(15-19-6-5-11-34-19)25(31)23(35-26)14-24(30)27-18-9-10-21(32-3)22(13-18)33-4/h5-13,23H,14-15H2,1-4H3,(H,27,30)/b28-26-.

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

N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42993996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).