5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane

C21H26ClN3OS — CID 143467950

About 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane

5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane (PubChem CID 143467950) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane.

Molecular Properties

• Compound Name: 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane
• PubChem CID: 143467950
• Molecular Formula: C21H26ClN3OS
• Molecular Weight: 403.98 g/mol
• Exact Mass: 403.15
• IUPAC Name: 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane
• SMILES: CC.C[C@H](/N=C1/NC(=O)C(C)(c2ccc(CN)cc2)S1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3OS.C2H6/c1-12(15-5-3-4-6-16(15)20)22-18-23-17(24)19(2,25-18)14-9-7-13(11-21)8-10-14;1-2/h3-10,12H,11,21H2,1-2H3,(H,22,23,24);1-2H3/t12-,19?;/m0./s1
• InChIKey: WPBKVDWDGHTKMQ-NXOPJEDISA-N
• XLogP: 5.02
• TPSA: 67.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane?

The IUPAC name of 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane (CID 143467950) is 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane.

What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane?

The canonical SMILES for 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane is CC.C[C@H](/N=C1/NC(=O)C(C)(c2ccc(CN)cc2)S1)c1ccccc1Cl.

What is the InChIKey of 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane?

The InChIKey is WPBKVDWDGHTKMQ-NXOPJEDISA-N. The full InChI is InChI=1S/C19H20ClN3OS.C2H6/c1-12(15-5-3-4-6-16(15)20)22-18-23-17(24)19(2,25-18)14-9-7-13(11-21)8-10-14;1-2/h3-10,12H,11,21H2,1-2H3,(H,22,23,24);1-2H3/t12-,19?;/m0./s1.

What are the key properties of 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane?

5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane has a molecular weight of 403.98 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane is sourced from PubChem (CID 143467950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).