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

C27H28ClN3O4S2 — CID 19118811

About 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118811) has the molecular formula C27H28ClN3O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118811
• Molecular Formula: C27H28ClN3O4S2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.12
• IUPAC Name: 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H28ClN3O4S2/c1-3-4-5-6-13-30-24(33)20(16-29)17(2)23(26(30)35)21(32)8-7-14-31-25(34)22(37-27(31)36)15-18-9-11-19(28)12-10-18/h9-12,15,35H,3-8,13-14H2,1-2H3/b22-15-
• InChIKey: ANRYUCDTTSRGGN-JCMHNJIXSA-N
• XLogP: 5.83
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	5.83
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': '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-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118811) is 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-hexyl-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-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is ANRYUCDTTSRGGN-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28ClN3O4S2/c1-3-4-5-6-13-30-24(33)20(16-29)17(2)23(26(30)35)21(32)8-7-14-31-25(34)22(37-27(31)36)15-18-9-11-19(28)12-10-18/h9-12,15,35H,3-8,13-14H2,1-2H3/b22-15-.

What are the key properties of 5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 558.13 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).