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

C25H25N3O4S2 — CID 19115585

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

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115585) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
• PubChem CID: 19115585
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
• SMILES: CCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H25N3O4S2/c1-3-4-8-12-27-22(30)18(15-26)16(2)21(24(27)32)19(29)11-13-28-23(31)20(34-25(28)33)14-17-9-6-5-7-10-17/h5-7,9-10,14,32H,3-4,8,11-13H2,1-2H3/b20-14-
• InChIKey: ZYALGKQHQPZWIV-ZHZULCJRSA-N
• XLogP: 4.40
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	4.40
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-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?

The IUPAC name of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115585) is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)c(C)c(C#N)c1=O.

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

The InChIKey is ZYALGKQHQPZWIV-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-3-4-8-12-27-22(30)18(15-26)16(2)21(24(27)32)19(29)11-13-28-23(31)20(34-25(28)33)14-17-9-6-5-7-10-17/h5-7,9-10,14,32H,3-4,8,11-13H2,1-2H3/b20-14-.

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

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 495.63 g/mol, XLogP of 4.40, 9 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]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).