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

C28H32FN5O2S2 — CID 6317543

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

1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6317543) has the molecular formula C28H32FN5O2S2 and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317543
• Molecular Formula: C28H32FN5O2S2
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.20
• IUPAC Name: 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(CC)CC2)c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32FN5O2S2/c1-4-6-11-33-25(32-14-12-31(5-2)13-15-32)22(19(3)23(17-30)26(33)35)16-24-27(36)34(28(37)38-24)18-20-7-9-21(29)10-8-20/h7-10,16H,4-6,11-15,18H2,1-3H3/b24-16-
• InChIKey: RTQNPVQTOROZGN-JLPGSUDCSA-N
• XLogP: 4.51
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.51
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-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6317543) is 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-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-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(CC)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-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is RTQNPVQTOROZGN-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H32FN5O2S2/c1-4-6-11-33-25(32-14-12-31(5-2)13-15-32)22(19(3)23(17-30)26(33)35)16-24-27(36)34(28(37)38-24)18-20-7-9-21(29)10-8-20/h7-10,16H,4-6,11-15,18H2,1-3H3/b24-16-.

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

1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 553.73 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).