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

C32H31F2N5O2S2 — CID 23430741

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

1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23430741) has the molecular formula C32H31F2N5O2S2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430741
• Molecular Formula: C32H31F2N5O2S2
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.19
• IUPAC Name: 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H31F2N5O2S2/c1-3-4-13-38-29(37-16-14-36(15-17-37)25-11-9-24(34)10-12-25)26(21(2)27(19-35)30(38)40)18-28-31(41)39(32(42)43-28)20-22-5-7-23(33)8-6-22/h5-12,18H,3-4,13-17,20H2,1-2H3/b28-18+
• InChIKey: GXWHTTMORGOAHW-MTDXEUNCSA-N
• XLogP: 5.83
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
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-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23430741) is 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is GXWHTTMORGOAHW-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H31F2N5O2S2/c1-3-4-13-38-29(37-16-14-36(15-17-37)25-11-9-24(34)10-12-25)26(21(2)27(19-35)30(38)40)18-28-31(41)39(32(42)43-28)20-22-5-7-23(33)8-6-22/h5-12,18H,3-4,13-17,20H2,1-2H3/b28-18+.

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

1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 619.76 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).