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

C30H32Cl2N4O5S2 — CID 78140282

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

3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 78140282) has the molecular formula C30H32Cl2N4O5S2 and a molecular weight of 663.65 g/mol. Its IUPAC name is 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)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-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• PubChem CID: 78140282
• Molecular Formula: C30H32Cl2N4O5S2
• Molecular Weight: 663.65 g/mol
• Exact Mass: 662.12
• IUPAC Name: 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C30H30N4O5S2.2ClH/c1-31-16-18-32(19-17-31)15-2-20-38-25-11-5-23(6-12-25)33-29(35)28(41-30(33)40)21-22-3-9-26(10-4-22)39-27-13-7-24(8-14-27)34(36)37;;/h3-14,21H,2,15-20H2,1H3;2*1H
• InChIKey: OIDKVLXTLAUJFL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 88.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.65
LogP ≤ 5	6.65
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)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-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 78140282) is 3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)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-nitrophenoxy)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-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc([N+](=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-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?

The InChIKey is OIDKVLXTLAUJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S2.2ClH/c1-31-16-18-32(19-17-31)15-2-20-38-25-11-5-23(6-12-25)33-29(35)28(41-30(33)40)21-22-3-9-26(10-4-22)39-27-13-7-24(8-14-27)34(36)37;;/h3-14,21H,2,15-20H2,1H3;2*1H.

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

3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 663.65 g/mol, XLogP of 6.65, 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-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 78140282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).