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

C23H24N2OS2 — CID 3118785

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

3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3118785) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3118785
• Molecular Formula: C23H24N2OS2
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.13
• IUPAC Name: 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(N2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C23H24N2OS2/c1-4-24(5-2)19-11-13-20(14-12-19)25-22(26)21(28-23(25)27)16-17(3)15-18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3
• InChIKey: DZBFOKKMILMDNG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3118785) is 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(N2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1.

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

The InChIKey is DZBFOKKMILMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-4-24(5-2)19-11-13-20(14-12-19)25-22(26)21(28-23(25)27)16-17(3)15-18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3.

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

3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).