1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one

C23H26N2O3S — CID 7916000

About 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 7916000) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one
• PubChem CID: 7916000
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(OCC(=O)N2/C(=N/c3cccc(C)c3)SC[C@@H]2CC)cc1
• InChI: InChI=1S/C23H26N2O3S/c1-4-19-15-29-23(24-18-8-6-7-16(3)13-18)25(19)22(27)14-28-20-11-9-17(10-12-20)21(26)5-2/h6-13,19H,4-5,14-15H2,1-3H3/b24-23-/t19-/m0/s1
• InChIKey: AIWOPNFDOKDYQN-OAFDPHIXSA-N
• XLogP: 5.01
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
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 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The IUPAC name of 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 7916000) is 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2/C(=N/c3cccc(C)c3)SC[C@@H]2CC)cc1.

What is the InChIKey of 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The InChIKey is AIWOPNFDOKDYQN-OAFDPHIXSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-19-15-29-23(24-18-8-6-7-16(3)13-18)25(19)22(27)14-28-20-11-9-17(10-12-20)21(26)5-2/h6-13,19H,4-5,14-15H2,1-3H3/b24-23-/t19-/m0/s1.

What are the key properties of 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 7916000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).