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

C24H22FN3O5S2 — CID 19117197

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

5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117197) has the molecular formula C24H22FN3O5S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117197
• Molecular Formula: C24H22FN3O5S2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.10
• IUPAC Name: 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H22FN3O5S2/c1-14-17(13-26)21(30)27(9-3-11-33-2)23(32)20(14)18(29)8-10-28-22(31)19(35-24(28)34)12-15-4-6-16(25)7-5-15/h4-7,12,32H,3,8-11H2,1-2H3/b19-12-
• InChIKey: FOECAOYKVFXEFI-UNOMPAQXSA-N
• XLogP: 3.38
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117197) is 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O.

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

The InChIKey is FOECAOYKVFXEFI-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H22FN3O5S2/c1-14-17(13-26)21(30)27(9-3-11-33-2)23(32)20(14)18(29)8-10-28-22(31)19(35-24(28)34)12-15-4-6-16(25)7-5-15/h4-7,12,32H,3,8-11H2,1-2H3/b19-12-.

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

5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).