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

C29H27FN4O2S2 — CID 18831697

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

6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 18831697) has the molecular formula C29H27FN4O2S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831697
• Molecular Formula: C29H27FN4O2S2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.16
• IUPAC Name: 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H27FN4O2S2/c1-3-14-33-26(32-18-21-9-11-22(30)12-10-21)23(19(2)24(17-31)27(33)35)16-25-28(36)34(29(37)38-25)15-13-20-7-5-4-6-8-20/h4-12,16,32H,3,13-15,18H2,1-2H3/b25-16+
• InChIKey: FTDKICIXDIBAPC-PCLIKHOPSA-N
• XLogP: 5.63
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	5.63
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]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (CID 18831697) is 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is CCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is FTDKICIXDIBAPC-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H27FN4O2S2/c1-3-14-33-26(32-18-21-9-11-22(30)12-10-21)23(19(2)24(17-31)27(33)35)16-25-28(36)34(29(37)38-25)15-13-20-7-5-4-6-8-20/h4-12,16,32H,3,13-15,18H2,1-2H3/b25-16+.

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

6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 546.69 g/mol, XLogP of 5.63, 9 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-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).