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

C22H21FN4O2S2 — CID 18831424

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

6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 18831424) has the molecular formula C22H21FN4O2S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 18831424
• Molecular Formula: C22H21FN4O2S2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.11
• IUPAC Name: 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C22H21FN4O2S2/c1-12(2)27-21(29)18(31-22(27)30)9-16-13(3)17(10-24)20(28)26(4)19(16)25-11-14-5-7-15(23)8-6-14/h5-9,12,25H,11H2,1-4H3/b18-9+
• InChIKey: BWCCTFXWCSWVEH-GIJQJNRQSA-N
• XLogP: 3.93
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.93
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 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 18831424) is 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N.

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

The InChIKey is BWCCTFXWCSWVEH-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H21FN4O2S2/c1-12(2)27-21(29)18(31-22(27)30)9-16-13(3)17(10-24)20(28)26(4)19(16)25-11-14-5-7-15(23)8-6-14/h5-9,12,25H,11H2,1-4H3/b18-9+.

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

6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18831424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).