3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C25H24FN5O4S2 — CID 6315517

About 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6315517) has the molecular formula C25H24FN5O4S2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 6315517
• Molecular Formula: C25H24FN5O4S2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.13
• IUPAC Name: 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1c(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C25H24FN5O4S2/c1-15-16(13-20-24(35)31(25(36)37-20)8-7-21(32)33)22(28(2)23(34)17(15)14-27)30-11-9-29(10-12-30)19-6-4-3-5-18(19)26/h3-6,13H,7-12H2,1-2H3,(H,32,33)/b20-13-
• InChIKey: VVQUIRCVBGPKRJ-MOSHPQCFSA-N
• XLogP: 2.71
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
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 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6315517) is 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1c(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N.

What is the InChIKey of 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is VVQUIRCVBGPKRJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H24FN5O4S2/c1-15-16(13-20-24(35)31(25(36)37-20)8-7-21(32)33)22(28(2)23(34)17(15)14-27)30-11-9-29(10-12-30)19-6-4-3-5-18(19)26/h3-6,13H,7-12H2,1-2H3,(H,32,33)/b20-13-.

What are the key properties of 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 541.63 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6315517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).