N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H22ClN3O4S — CID 1224444

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 1224444) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 1224444
• Molecular Formula: C21H22ClN3O4S
• Molecular Weight: 447.94 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1cc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(OC)cc1Cl
• InChI: InChI=1S/C21H22ClN3O4S/c1-12-7-5-6-8-14(12)24-21-25(2)20(27)18(30-21)11-19(26)23-15-10-16(28-3)13(22)9-17(15)29-4/h5-10,18H,11H2,1-4H3,(H,23,26)/b24-21+/t18-/m1/s1
• InChIKey: RJBSNLXIAGOERZ-JQBIEYAESA-N
• XLogP: 4.26
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 1224444) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1cc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(OC)cc1Cl.

What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is RJBSNLXIAGOERZ-JQBIEYAESA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-12-7-5-6-8-14(12)24-21-25(2)20(27)18(30-21)11-19(26)23-15-10-16(28-3)13(22)9-17(15)29-4/h5-10,18H,11H2,1-4H3,(H,23,26)/b24-21+/t18-/m1/s1.

What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 447.94 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5R)-3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 1224444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).