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

C32H34ClN3O3S2 — CID 78140180

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

5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 78140180) has the molecular formula C32H34ClN3O3S2 and a molecular weight of 608.23 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 78140180
• Molecular Formula: C32H34ClN3O3S2
• Molecular Weight: 608.23 g/mol
• Exact Mass: 607.17
• IUPAC Name: 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1CCN(CCCCCOc2cccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)c2)CC1
• InChI: InChI=1S/C32H34ClN3O3S2/c1-34-17-19-35(20-18-34)16-3-2-4-21-38-29-7-5-6-26(23-29)36-31(37)30(41-32(36)40)22-24-8-12-27(13-9-24)39-28-14-10-25(33)11-15-28/h5-15,22-23H,2-4,16-21H2,1H3
• InChIKey: PLYQAXYNSIMOGM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.23
LogP ≤ 5	7.33
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 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 78140180) is 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(CCCCCOc2cccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)c2)CC1.

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

The InChIKey is PLYQAXYNSIMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O3S2/c1-34-17-19-35(20-18-34)16-3-2-4-21-38-29-7-5-6-26(23-29)36-31(37)30(41-32(36)40)22-24-8-12-27(13-9-24)39-28-14-10-25(33)11-15-28/h5-15,22-23H,2-4,16-21H2,1H3.

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

5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.23 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 78140180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).