N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide

C25H29ClN4O3S — CID 26860216

About N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide (PubChem CID 26860216) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 26860216
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCCN2CCOCC2)C1=O
• InChI: InChI=1S/C25H29ClN4O3S/c1-18-20(26)9-5-10-21(18)28-23(31)17-22-24(32)30(12-6-11-29-13-15-33-16-14-29)25(34-22)27-19-7-3-2-4-8-19/h2-5,7-10,22H,6,11-17H2,1H3,(H,28,31)/b27-25-/t22-/m0/s1
• InChIKey: UVPVFYLYCVLTBD-YMVPSHTBSA-N
• XLogP: 4.33
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	4.33
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-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide (CID 26860216) is N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide is Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCCN2CCOCC2)C1=O.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is UVPVFYLYCVLTBD-YMVPSHTBSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-18-20(26)9-5-10-21(18)28-23(31)17-22-24(32)30(12-6-11-29-13-15-33-16-14-29)25(34-22)27-19-7-3-2-4-8-19/h2-5,7-10,22H,6,11-17H2,1H3,(H,28,31)/b27-25-/t22-/m0/s1.

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide?

N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 501.05 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 26860216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).