1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C28H25FN4O2S2 — CID 18831167

About 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 18831167) has the molecular formula C28H25FN4O2S2 and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 18831167
• Molecular Formula: C28H25FN4O2S2
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H25FN4O2S2/c1-4-32-25(31-16-19-10-12-21(29)13-11-19)22(17(2)23(15-30)26(32)34)14-24-27(35)33(28(36)37-24)18(3)20-8-6-5-7-9-20/h5-14,18,31H,4,16H2,1-3H3/b24-14+
• InChIKey: YINRGGOHNMTPHP-ZVHZXABRSA-N
• XLogP: 5.76
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 18831167) is 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is YINRGGOHNMTPHP-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H25FN4O2S2/c1-4-32-25(31-16-19-10-12-21(29)13-11-19)22(17(2)23(15-30)26(32)34)14-24-27(35)33(28(36)37-24)18(3)20-8-6-5-7-9-20/h5-14,18,31H,4,16H2,1-3H3/b24-14+.

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

1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 532.67 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18831167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).