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

C23H23N3O4S3 — CID 19115582

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

6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile (PubChem CID 19115582) has the molecular formula C23H23N3O4S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile
• PubChem CID: 19115582
• Molecular Formula: C23H23N3O4S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.09
• IUPAC Name: 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile
• SMILES: CCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H23N3O4S3/c1-3-4-5-9-25-20(28)16(13-24)14(2)19(22(25)30)17(27)8-10-26-21(29)18(33-23(26)31)12-15-7-6-11-32-15/h6-7,11-12,30H,3-5,8-10H2,1-2H3/b18-12-
• InChIKey: GPFOABWEKLXDEF-PDGQHHTCSA-N
• XLogP: 4.46
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.46
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 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile (CID 19115582) is 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.

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

The InChIKey is GPFOABWEKLXDEF-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H23N3O4S3/c1-3-4-5-9-25-20(28)16(13-24)14(2)19(22(25)30)17(27)8-10-26-21(29)18(33-23(26)31)12-15-7-6-11-32-15/h6-7,11-12,30H,3-5,8-10H2,1-2H3/b18-12-.

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

6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile has a molecular weight of 501.66 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).