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

C26H25N3O4S2 — CID 19116389

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

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116389) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19116389
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(O)n(C2CCCCC2)c(=O)c1C#N
• InChI: InChI=1S/C26H25N3O4S2/c1-16-19(15-27)23(31)29(18-10-6-3-7-11-18)25(33)22(16)20(30)12-13-28-24(32)21(35-26(28)34)14-17-8-4-2-5-9-17/h2,4-5,8-9,14,18,33H,3,6-7,10-13H2,1H3/b21-14-
• InChIKey: UFXMYYLMVAMDCQ-STZFKDTASA-N
• XLogP: 4.71
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.71
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 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116389) is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(O)n(C2CCCCC2)c(=O)c1C#N.

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

The InChIKey is UFXMYYLMVAMDCQ-STZFKDTASA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-16-19(15-27)23(31)29(18-10-6-3-7-11-18)25(33)22(16)20(30)12-13-28-24(32)21(35-26(28)34)14-17-8-4-2-5-9-17/h2,4-5,8-9,14,18,33H,3,6-7,10-13H2,1H3/b21-14-.

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

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 507.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).