N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C28H28ClN3O5S — CID 98307906

About N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 98307906) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 98307906
• Molecular Formula: C28H28ClN3O5S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H28ClN3O5S/c1-35-22-10-8-20(9-11-22)31-28-32(14-13-18-7-12-23(36-2)24(15-18)37-3)27(34)25(38-28)17-26(33)30-21-6-4-5-19(29)16-21/h4-12,15-16,25H,13-14,17H2,1-3H3,(H,30,33)/b31-28-/t25-/m1/s1
• InChIKey: WDLTVULFAYMJTQ-PGWWVJEZSA-N
• XLogP: 5.57
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	5.57
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-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 98307906) is N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is WDLTVULFAYMJTQ-PGWWVJEZSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-35-22-10-8-20(9-11-22)31-28-32(14-13-18-7-12-23(36-2)24(15-18)37-3)27(34)25(38-28)17-26(33)30-21-6-4-5-19(29)16-21/h4-12,15-16,25H,13-14,17H2,1-3H3,(H,30,33)/b31-28-/t25-/m1/s1.

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

N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 554.07 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 98307906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).