1-[(4-fluorophenyl)methyl]-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

C26H20FN3O4S3 — CID 19117859

About 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 19117859) has the molecular formula C26H20FN3O4S3 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 19117859
• Molecular Formula: C26H20FN3O4S3
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.06
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)c(=O)c1C#N
• InChI: InChI=1S/C26H20FN3O4S3/c1-15-19(13-28)23(32)30(14-16-6-8-17(27)9-7-16)25(34)22(15)20(31)5-2-10-29-24(33)21(37-26(29)35)12-18-4-3-11-36-18/h3-4,6-9,11-12,34H,2,5,10,14H2,1H3/b21-12-
• InChIKey: RGYDLCFIQYLXER-MTJSOVHGSA-N
• XLogP: 4.85
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.85
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 19117859) is 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)c(=O)c1C#N.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-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 RGYDLCFIQYLXER-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H20FN3O4S3/c1-15-19(13-28)23(32)30(14-16-6-8-17(27)9-7-16)25(34)22(15)20(31)5-2-10-29-24(33)21(37-26(29)35)12-18-4-3-11-36-18/h3-4,6-9,11-12,34H,2,5,10,14H2,1H3/b21-12-.

What are the key properties of 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 553.66 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-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 19117859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).