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

C31H35Cl2N3O5S3 — CID 78140278

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

3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 78140278) has the molecular formula C31H35Cl2N3O5S3 and a molecular weight of 696.74 g/mol. Its IUPAC name is 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• PubChem CID: 78140278
• Molecular Formula: C31H35Cl2N3O5S3
• Molecular Weight: 696.74 g/mol
• Exact Mass: 695.11
• IUPAC Name: 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C31H33N3O5S3.2ClH/c1-32-17-19-33(20-18-32)16-3-21-38-25-10-6-24(7-11-25)34-30(35)29(41-31(34)40)22-23-4-8-26(9-5-23)39-27-12-14-28(15-13-27)42(2,36)37;;/h4-15,22H,3,16-21H2,1-2H3;2*1H
• InChIKey: JSNBSZBLGPPJQM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 79.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 78140278) is 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

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

The canonical SMILES for 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1.Cl.Cl.

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

The InChIKey is JSNBSZBLGPPJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S3.2ClH/c1-32-17-19-33(20-18-32)16-3-21-38-25-10-6-24(7-11-25)34-30(35)29(41-31(34)40)22-23-4-8-26(9-5-23)39-27-12-14-28(15-13-27)42(2,36)37;;/h4-15,22H,3,16-21H2,1-2H3;2*1H.

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

3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 696.74 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 78140278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).