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

C30H30BrN3O3S2 — CID 142712174

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

5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 142712174) has the molecular formula C30H30BrN3O3S2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 142712174
• Molecular Formula: C30H30BrN3O3S2
• Molecular Weight: 624.63 g/mol
• Exact Mass: 623.09
• IUPAC Name: 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1
• InChI: InChI=1S/C30H30BrN3O3S2/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
• InChIKey: YTUVLTBJIMTVBQ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	6.66
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-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 142712174) is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is YTUVLTBJIMTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O3S2/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.

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

5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 624.63 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 142712174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).