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

C22H21N3O4S3 — CID 19115316

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

6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile (PubChem CID 19115316) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 19115316
• Molecular Formula: C22H21N3O4S3
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.07
• IUPAC Name: 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H21N3O4S3/c1-3-8-24-19(27)15(12-23)13(2)18(21(24)29)16(26)7-4-9-25-20(28)17(32-22(25)30)11-14-6-5-10-31-14/h5-6,10-11,29H,3-4,7-9H2,1-2H3/b17-11-
• InChIKey: WIWSMXCOXPOAKJ-BOPFTXTBSA-N
• XLogP: 4.07
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	4.07
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': '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-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile (CID 19115316) is 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile is CCCn1c(O)c(C(=O)CCCN2C(=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-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile?

The InChIKey is WIWSMXCOXPOAKJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c1-3-8-24-19(27)15(12-23)13(2)18(21(24)29)16(26)7-4-9-25-20(28)17(32-22(25)30)11-14-6-5-10-31-14/h5-6,10-11,29H,3-4,7-9H2,1-2H3/b17-11-.

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

6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 487.63 g/mol, XLogP of 4.07, 8 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-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).