N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H18FN3O2S2 — CID 126186657

About N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126186657) has the molecular formula C26H18FN3O2S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126186657
• Molecular Formula: C26H18FN3O2S2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.08
• IUPAC Name: N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)SC1=S)c1ccccc1
• InChI: InChI=1S/C26H18FN3O2S2/c27-20-12-10-17(11-13-20)15-29-16-19(21-8-4-5-9-22(21)29)14-23-25(32)30(26(33)34-23)28-24(31)18-6-2-1-3-7-18/h1-14,16H,15H2,(H,28,31)/b23-14-
• InChIKey: RWGZITLURLXFHH-UCQKPKSFSA-N
• XLogP: 5.37
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126186657) is N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)SC1=S)c1ccccc1.

What is the InChIKey of N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is RWGZITLURLXFHH-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H18FN3O2S2/c27-20-12-10-17(11-13-20)15-29-16-19(21-8-4-5-9-22(21)29)14-23-25(32)30(26(33)34-23)28-24(31)18-6-2-1-3-7-18/h1-14,16H,15H2,(H,28,31)/b23-14-.

What are the key properties of N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126186657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).