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

C25H28ClN3O5S — CID 26860435

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

N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 26860435) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 26860435
• Molecular Formula: C25H28ClN3O5S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@H]1CCCO1
• InChI: InChI=1S/C25H28ClN3O5S/c1-3-33-21-9-5-4-8-19(21)28-25-29(15-17-7-6-12-34-17)24(31)22(35-25)14-23(30)27-16-10-11-20(32-2)18(26)13-16/h4-5,8-11,13,17,22H,3,6-7,12,14-15H2,1-2H3,(H,27,30)/b28-25-/t17-,22-/m1/s1
• InChIKey: KJMDSUDGFOBMEL-FYQOJVMPSA-N
• XLogP: 4.89
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.89
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-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide (CID 26860435) is N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@H]1CCCO1.

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

The InChIKey is KJMDSUDGFOBMEL-FYQOJVMPSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-3-33-21-9-5-4-8-19(21)28-25-29(15-17-7-6-12-34-17)24(31)22(35-25)14-23(30)27-16-10-11-20(32-2)18(26)13-16/h4-5,8-11,13,17,22H,3,6-7,12,14-15H2,1-2H3,(H,27,30)/b28-25-/t17-,22-/m1/s1.

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

N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 518.04 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5R)-2-(2-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 26860435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).