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

C27H28FN5O4S2 — CID 6317125

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

3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6317125) has the molecular formula C27H28FN5O4S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 6317125
• Molecular Formula: C27H28FN5O4S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.16
• IUPAC Name: 3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H28FN5O4S2/c1-3-9-32-24(31-13-11-30(12-14-31)19-6-4-18(28)5-7-19)20(17(2)21(16-29)25(32)36)15-22-26(37)33(27(38)39-22)10-8-23(34)35/h4-7,15H,3,8-14H2,1-2H3,(H,34,35)/b22-15-
• InChIKey: LPRUXZYZLMBWIL-JCMHNJIXSA-N
• XLogP: 3.58
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.58
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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6317125) is 3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is LPRUXZYZLMBWIL-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28FN5O4S2/c1-3-9-32-24(31-13-11-30(12-14-31)19-6-4-18(28)5-7-19)20(17(2)21(16-29)25(32)36)15-22-26(37)33(27(38)39-22)10-8-23(34)35/h4-7,15H,3,8-14H2,1-2H3,(H,34,35)/b22-15-.

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

3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 569.68 g/mol, XLogP of 3.58, 8 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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6317125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).