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

C26H27N3O5S2 — CID 19118806

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

1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118806) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118806
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H27N3O5S2/c1-4-5-6-7-12-28-23(31)19(14-27)16(2)22(25(28)33)20(30)15-29-24(32)21(36-26(29)35)13-17-8-10-18(34-3)11-9-17/h8-11,13,33H,4-7,12,15H2,1-3H3/b21-13-
• InChIKey: ZYKPGZHWKFNYJM-BKUYFWCQSA-N
• XLogP: 4.41
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.41
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 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118806) is 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O.

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

The InChIKey is ZYKPGZHWKFNYJM-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-4-5-6-7-12-28-23(31)19(14-27)16(2)22(25(28)33)20(30)15-29-24(32)21(36-26(29)35)13-17-8-10-18(34-3)11-9-17/h8-11,13,33H,4-7,12,15H2,1-3H3/b21-13-.

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

1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 525.65 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).