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

C29H35FN4O2S2 — CID 18831689

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

6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831689) has the molecular formula C29H35FN4O2S2 and a molecular weight of 554.76 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831689
• Molecular Formula: C29H35FN4O2S2
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.22
• IUPAC Name: 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C29H35FN4O2S2/c1-4-6-7-8-9-10-16-34-28(36)25(38-29(34)37)17-23-20(3)24(18-31)27(35)33(15-5-2)26(23)32-19-21-11-13-22(30)14-12-21/h11-14,17,32H,4-10,15-16,19H2,1-3H3/b25-17+
• InChIKey: UQDOQMNJLRHNQN-KOEQRZSOSA-N
• XLogP: 6.75
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	6.75
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': 'Aliphatic_long_chain', '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 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831689) is 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccc(F)cc2)SC1=S.

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

The InChIKey is UQDOQMNJLRHNQN-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H35FN4O2S2/c1-4-6-7-8-9-10-16-34-28(36)25(38-29(34)37)17-23-20(3)24(18-31)27(35)33(15-5-2)26(23)32-19-21-11-13-22(30)14-12-21/h11-14,17,32H,4-10,15-16,19H2,1-3H3/b25-17+.

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

6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 554.76 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).