11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C35H45N5O4S2 — CID 5266014

About 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 5266014) has the molecular formula C35H45N5O4S2 and a molecular weight of 663.91 g/mol. Its IUPAC name is 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 5266014
• Molecular Formula: C35H45N5O4S2
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.29
• IUPAC Name: 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C35H45N5O4S2/c1-3-18-39-32(38-22-20-37(21-23-38)27-15-11-10-12-16-27)28(26(2)29(25-36)33(39)43)24-30-34(44)40(35(45)46-30)19-14-9-7-5-4-6-8-13-17-31(41)42/h10-12,15-16,24H,3-9,13-14,17-23H2,1-2H3,(H,41,42)
• InChIKey: NGJCVDZHUQDUQV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	6.56
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 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 5266014) is 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is NGJCVDZHUQDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4S2/c1-3-18-39-32(38-22-20-37(21-23-38)27-15-11-10-12-16-27)28(26(2)29(25-36)33(39)43)24-30-34(44)40(35(45)46-30)19-14-9-7-5-4-6-8-13-17-31(41)42/h10-12,15-16,24H,3-9,13-14,17-23H2,1-2H3,(H,41,42).

What are the key properties of 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 663.91 g/mol, XLogP of 6.56, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 5266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).