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

C25H27FN4O3S2 — CID 18831960

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

1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831960) has the molecular formula C25H27FN4O3S2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831960
• Molecular Formula: C25H27FN4O3S2
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H27FN4O3S2/c1-4-5-10-29-22(28-15-17-6-8-18(26)9-7-17)19(16(2)20(14-27)23(29)31)13-21-24(32)30(11-12-33-3)25(34)35-21/h6-9,13,28H,4-5,10-12,15H2,1-3H3/b21-13+
• InChIKey: HPGRVHATVRMBKZ-FYJGNVAPSA-N
• XLogP: 4.43
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831960) is 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

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

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

The InChIKey is HPGRVHATVRMBKZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27FN4O3S2/c1-4-5-10-29-22(28-15-17-6-8-18(26)9-7-17)19(16(2)20(14-27)23(29)31)13-21-24(32)30(11-12-33-3)25(34)35-21/h6-9,13,28H,4-5,10-12,15H2,1-3H3/b21-13+.

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

1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 514.65 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).