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

C32H40N4O4S2 — CID 18831593

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

11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 18831593) has the molecular formula C32H40N4O4S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 18831593
• Molecular Formula: C32H40N4O4S2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.25
• IUPAC Name: 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H40N4O4S2/c1-3-18-35-29(34-22-24-15-11-10-12-16-24)25(23(2)26(21-33)30(35)39)20-27-31(40)36(32(41)42-27)19-14-9-7-5-4-6-8-13-17-28(37)38/h10-12,15-16,20,34H,3-9,13-14,17-19,22H2,1-2H3,(H,37,38)/b27-20+
• InChIKey: MQSXTNZGVUWCKL-NHFJDJAPSA-N
• XLogP: 6.85
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 18831593) is 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is MQSXTNZGVUWCKL-NHFJDJAPSA-N. The full InChI is InChI=1S/C32H40N4O4S2/c1-3-18-35-29(34-22-24-15-11-10-12-16-24)25(23(2)26(21-33)30(35)39)20-27-31(40)36(32(41)42-27)19-14-9-7-5-4-6-8-13-17-28(37)38/h10-12,15-16,20,34H,3-9,13-14,17-19,22H2,1-2H3,(H,37,38)/b27-20+.

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

11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 608.83 g/mol, XLogP of 6.85, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[2-(benzylamino)-5-cyano-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 18831593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).