6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C29H28FN5O3S2 — CID 23430040

About 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23430040) has the molecular formula C29H28FN5O3S2 and a molecular weight of 577.71 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23430040
• Molecular Formula: C29H28FN5O3S2
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H28FN5O3S2/c1-3-10-34-26(33-13-11-32(12-14-33)24-9-5-4-8-23(24)30)21(19(2)22(17-31)27(34)36)16-25-28(37)35(29(39)40-25)18-20-7-6-15-38-20/h4-9,15-16H,3,10-14,18H2,1-2H3/b25-16+
• InChIKey: NHGMAOYSCVSONG-PCLIKHOPSA-N
• XLogP: 4.90
• TPSA: 85.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 23430040) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NHGMAOYSCVSONG-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H28FN5O3S2/c1-3-10-34-26(33-13-11-32(12-14-33)24-9-5-4-8-23(24)30)21(19(2)22(17-31)27(34)36)16-25-28(37)35(29(39)40-25)18-20-7-6-15-38-20/h4-9,15-16H,3,10-14,18H2,1-2H3/b25-16+.

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 577.71 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).