N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

C26H31N3O3S — CID 42990753

About N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42990753) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42990753
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1ccc(/N=C2\SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2CC2CCCO2)cc1C
• InChI: InChI=1S/C26H31N3O3S/c1-16-10-11-20(13-19(16)4)27-26-29(15-21-9-6-12-32-21)25(31)22(33-26)14-23(30)28-24-17(2)7-5-8-18(24)3/h5,7-8,10-11,13,21-22H,6,9,12,14-15H2,1-4H3,(H,28,30)/b27-26-
• InChIKey: MALOXRMBNUYYKH-RQZHXJHFSA-N
• XLogP: 5.06
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.06
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-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (CID 42990753) is N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(/N=C2\SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2CC2CCCO2)cc1C.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is MALOXRMBNUYYKH-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16-10-11-20(13-19(16)4)27-26-29(15-21-9-6-12-32-21)25(31)22(33-26)14-23(30)28-24-17(2)7-5-8-18(24)3/h5,7-8,10-11,13,21-22H,6,9,12,14-15H2,1-4H3,(H,28,30)/b27-26-.

What are the key properties of N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 465.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42990753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).