(5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H29N5OS2 — CID 71550078

About (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71550078) has the molecular formula C28H29N5OS2 and a molecular weight of 515.71 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 71550078
• Molecular Formula: C28H29N5OS2
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.18
• IUPAC Name: (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1CCN(CCCCC#Cc2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
• InChI: InChI=1S/C28H29N5OS2/c1-31-14-16-32(17-15-31)13-5-3-2-4-6-21-7-10-23(11-8-21)33-20-29-24-12-9-22(18-25(24)33)19-26-27(34)30-28(35)36-26/h7-12,18-20H,2-3,5,13-17H2,1H3,(H,30,34,35)/b26-19-
• InChIKey: JAFMZBLYBDVKIN-XHPQRKPJSA-N
• XLogP: 4.28
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71550078) is (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(CCCCC#Cc2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1.

What is the InChIKey of (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JAFMZBLYBDVKIN-XHPQRKPJSA-N. The full InChI is InChI=1S/C28H29N5OS2/c1-31-14-16-32(17-15-31)13-5-3-2-4-6-21-7-10-23(11-8-21)33-20-29-24-12-9-22(18-25(24)33)19-26-27(34)30-28(35)36-26/h7-12,18-20H,2-3,5,13-17H2,1H3,(H,30,34,35)/b26-19-.

What are the key properties of (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.71 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[6-(4-methylpiperazin-1-yl)hex-1-ynyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71550078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).