3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H30ClN3O4S2 — CID 78140285

About 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 78140285) has the molecular formula C31H30ClN3O4S2 and a molecular weight of 608.19 g/mol. Its IUPAC name is 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 78140285
• Molecular Formula: C31H30ClN3O4S2
• Molecular Weight: 608.19 g/mol
• Exact Mass: 607.14
• IUPAC Name: 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(=O)N1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1
• InChI: InChI=1S/C31H30ClN3O4S2/c1-22(36)34-18-16-33(17-19-34)15-2-20-38-26-13-7-25(8-14-26)35-30(37)29(41-31(35)40)21-23-3-9-27(10-4-23)39-28-11-5-24(32)6-12-28/h3-14,21H,2,15-20H2,1H3
• InChIKey: IIFVZHZZSRFYED-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.19
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 78140285) is 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)N1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1.

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

The InChIKey is IIFVZHZZSRFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S2/c1-22(36)34-18-16-33(17-19-34)15-2-20-38-26-13-7-25(8-14-26)35-30(37)29(41-31(35)40)21-23-3-9-27(10-4-23)39-28-11-5-24(32)6-12-28/h3-14,21H,2,15-20H2,1H3.

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

3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.19 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 78140285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).