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

C26H21N3O4S3 — CID 19116787

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

1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (PubChem CID 19116787) has the molecular formula C26H21N3O4S3 and a molecular weight of 535.67 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
• PubChem CID: 19116787
• Molecular Formula: C26H21N3O4S3
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.07
• IUPAC Name: 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccccc2)c(=O)c1C#N
• InChI: InChI=1S/C26H21N3O4S3/c1-16-19(14-27)23(31)29(15-17-7-3-2-4-8-17)25(33)22(16)20(30)10-5-11-28-24(32)21(36-26(28)34)13-18-9-6-12-35-18/h2-4,6-9,12-13,33H,5,10-11,15H2,1H3/b21-13-
• InChIKey: WOJNXLATXBQATK-BKUYFWCQSA-N
• XLogP: 4.71
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.71
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 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile?

The IUPAC name of 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (CID 19116787) is 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile is Cc1c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccccc2)c(=O)c1C#N.

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

The InChIKey is WOJNXLATXBQATK-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21N3O4S3/c1-16-19(14-27)23(31)29(15-17-7-3-2-4-8-17)25(33)22(16)20(30)10-5-11-28-24(32)21(36-26(28)34)13-18-9-6-12-35-18/h2-4,6-9,12-13,33H,5,10-11,15H2,1H3/b21-13-.

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

1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile has a molecular weight of 535.67 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19116787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).