2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one

C23H25N3OS — CID 135523342

About 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one

2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one (PubChem CID 135523342) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
• PubChem CID: 135523342
• Molecular Formula: C23H25N3OS
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.17
• IUPAC Name: 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(/N=C2/NC(=O)C(=CC(C)=Cc3ccccc3)S2)cc1
• InChI: InChI=1S/C23H25N3OS/c1-4-26(5-2)20-13-11-19(12-14-20)24-23-25-22(27)21(28-23)16-17(3)15-18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3,(H,24,25,27)
• InChIKey: YTPZRPHRGGINJQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one (CID 135523342) is 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/N=C2/NC(=O)C(=CC(C)=Cc3ccccc3)S2)cc1.

What is the InChIKey of 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The InChIKey is YTPZRPHRGGINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-4-26(5-2)20-13-11-19(12-14-20)24-23-25-22(27)21(28-23)16-17(3)15-18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3,(H,24,25,27).

What are the key properties of 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one has a molecular weight of 391.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).