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

C26H26ClN3O5S2 — CID 19117338

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

5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117338) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117338
• Molecular Formula: C26H26ClN3O5S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.10
• IUPAC Name: 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCOCCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H26ClN3O5S2/c1-3-35-13-5-12-29-23(32)19(15-28)16(2)22(25(29)34)20(31)6-4-11-30-24(33)21(37-26(30)36)14-17-7-9-18(27)10-8-17/h7-10,14,34H,3-6,11-13H2,1-2H3/b21-14-
• InChIKey: IJIZIJGTPBCWMJ-STZFKDTASA-N
• XLogP: 4.68
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	4.68
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-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117338) is 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCOCCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O.

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

The InChIKey is IJIZIJGTPBCWMJ-STZFKDTASA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-3-35-13-5-12-29-23(32)19(15-28)16(2)22(25(29)34)20(31)6-4-11-30-24(33)21(37-26(30)36)14-17-7-9-18(27)10-8-17/h7-10,14,34H,3-6,11-13H2,1-2H3/b21-14-.

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

5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 560.10 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).