1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C26H17F2N3O4S2 — CID 19117866

About 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117866) has the molecular formula C26H17F2N3O4S2 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117866
• Molecular Formula: C26H17F2N3O4S2
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.06
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
• InChI: InChI=1S/C26H17F2N3O4S2/c1-14-19(11-29)23(33)30(12-16-4-8-18(28)9-5-16)25(35)22(14)20(32)13-31-24(34)21(37-26(31)36)10-15-2-6-17(27)7-3-15/h2-10,35H,12-13H2,1H3/b21-10-
• InChIKey: PDQMKYXXRCFXMP-FBHDLOMBSA-N
• XLogP: 4.14
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117866) is 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is PDQMKYXXRCFXMP-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H17F2N3O4S2/c1-14-19(11-29)23(33)30(12-16-4-8-18(28)9-5-16)25(35)22(14)20(32)13-31-24(34)21(37-26(31)36)10-15-2-6-17(27)7-3-15/h2-10,35H,12-13H2,1H3/b21-10-.

What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 537.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).