1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile

C26H27FN4O4S3 — CID 18831979

About 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831979) has the molecular formula C26H27FN4O4S3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831979
• Molecular Formula: C26H27FN4O4S3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.12
• IUPAC Name: 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H27FN4O4S3/c1-3-4-10-30-23(29-14-17-5-7-18(27)8-6-17)20(16(2)21(13-28)24(30)32)12-22-25(33)31(26(36)37-22)19-9-11-38(34,35)15-19/h5-8,12,19,29H,3-4,9-11,14-15H2,1-2H3/b22-12+
• InChIKey: SLSLUUHUGOVJNK-WSDLNYQXSA-N
• XLogP: 3.97
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.97
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-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831979) is 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is SLSLUUHUGOVJNK-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H27FN4O4S3/c1-3-4-10-30-23(29-14-17-5-7-18(27)8-6-17)20(16(2)21(13-28)24(30)32)12-22-25(33)31(26(36)37-22)19-9-11-38(34,35)15-19/h5-8,12,19,29H,3-4,9-11,14-15H2,1-2H3/b22-12+.

What are the key properties of 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile?

1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 574.73 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).