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

C30H34FN5O4S2 — CID 6317066

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

6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6317066) has the molecular formula C30H34FN5O4S2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6317066
• Molecular Formula: C30H34FN5O4S2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.20
• IUPAC Name: 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H34FN5O4S2/c1-3-12-35-27(34-16-14-33(15-17-34)24-10-7-6-9-23(24)31)21(20(2)22(19-32)28(35)39)18-25-29(40)36(30(41)42-25)13-8-4-5-11-26(37)38/h6-7,9-10,18H,3-5,8,11-17H2,1-2H3,(H,37,38)/b25-18-
• InChIKey: FZMOFYKJBMZYEP-BWAHOGKJSA-N
• XLogP: 4.75
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.75
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': 'Aliphatic_long_chain', '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-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6317066) is 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is FZMOFYKJBMZYEP-BWAHOGKJSA-N. The full InChI is InChI=1S/C30H34FN5O4S2/c1-3-12-35-27(34-16-14-33(15-17-34)24-10-7-6-9-23(24)31)21(20(2)22(19-32)28(35)39)18-25-29(40)36(30(41)42-25)13-8-4-5-11-26(37)38/h6-7,9-10,18H,3-5,8,11-17H2,1-2H3,(H,37,38)/b25-18-.

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

6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 611.77 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6317066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).