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

C32H35N3O5S3 — CID 78140177

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

3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 78140177) has the molecular formula C32H35N3O5S3 and a molecular weight of 637.85 g/mol. Its IUPAC name is 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 78140177
• Molecular Formula: C32H35N3O5S3
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.17
• IUPAC Name: 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1CCN(CCCCOc2cccc(N3C(=O)C(=Cc4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)c2)CC1
• InChI: InChI=1S/C32H35N3O5S3/c1-33-17-19-34(20-18-33)16-3-4-21-39-28-7-5-6-25(23-28)35-31(36)30(42-32(35)41)22-24-8-10-26(11-9-24)40-27-12-14-29(15-13-27)43(2,37)38/h5-15,22-23H,3-4,16-21H2,1-2H3
• InChIKey: TUEWUKKMPADBAQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 79.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	5.69
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-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 78140177) is 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(CCCCOc2cccc(N3C(=O)C(=Cc4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)c2)CC1.

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

The InChIKey is TUEWUKKMPADBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S3/c1-33-17-19-34(20-18-33)16-3-4-21-39-28-7-5-6-25(23-28)35-31(36)30(42-32(35)41)22-24-8-10-26(11-9-24)40-27-12-14-29(15-13-27)43(2,37)38/h5-15,22-23H,3-4,16-21H2,1-2H3.

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

3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 637.85 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 78140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).