5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

C32H35Cl2N3O2S2 — CID 78140257

About 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 78140257) has the molecular formula C32H35Cl2N3O2S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• PubChem CID: 78140257
• Molecular Formula: C32H35Cl2N3O2S2
• Molecular Weight: 628.69 g/mol
• Exact Mass: 627.15
• IUPAC Name: 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)C(=CC=C(c4ccccc4)c4ccccc4)SC3=S)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C32H33N3O2S2.2ClH/c1-33-20-22-34(23-21-33)19-8-24-37-28-15-13-27(14-16-28)35-31(36)30(39-32(35)38)18-17-29(25-9-4-2-5-10-25)26-11-6-3-7-12-26;;/h2-7,9-18H,8,19-24H2,1H3;2*1H
• InChIKey: SBIOCCKQZSBEEV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 36.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

The IUPAC name of 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 78140257) is 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

What is the SMILES notation for 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

The canonical SMILES for 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is CN1CCN(CCCOc2ccc(N3C(=O)C(=CC=C(c4ccccc4)c4ccccc4)SC3=S)cc2)CC1.Cl.Cl.

What is the InChIKey of 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

The InChIKey is SBIOCCKQZSBEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2S2.2ClH/c1-33-20-22-34(23-21-33)19-8-24-37-28-15-13-27(14-16-28)35-31(36)30(39-32(35)38)18-17-29(25-9-4-2-5-10-25)26-11-6-3-7-12-26;;/h2-7,9-18H,8,19-24H2,1H3;2*1H.

What are the key properties of 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 628.69 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 78140257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).