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

C30H32Cl3N3O3S2 — CID 142712230

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

5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 142712230) has the molecular formula C30H32Cl3N3O3S2 and a molecular weight of 653.10 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• PubChem CID: 142712230
• Molecular Formula: C30H32Cl3N3O3S2
• Molecular Weight: 653.10 g/mol
• Exact Mass: 651.10
• IUPAC Name: 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C30H30ClN3O3S2.2ClH/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27;;/h3-14,21H,2,15-20H2,1H3;2*1H
• InChIKey: YUEHIFTXQAVYPE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.10
LogP ≤ 5	7.40
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-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

The IUPAC name of 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 142712230) is 5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

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

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

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

The InChIKey is YUEHIFTXQAVYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S2.2ClH/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27;;/h3-14,21H,2,15-20H2,1H3;2*1H.

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

5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 653.10 g/mol, XLogP of 7.40, 9 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-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 142712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).