11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C33H42N4O6S2 — CID 18831290

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

11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 18831290) has the molecular formula C33H42N4O6S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 18831290
• Molecular Formula: C33H42N4O6S2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.25
• IUPAC Name: 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: COc1ccc(CCNc2c(/C=C3/SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC
• InChI: InChI=1S/C33H42N4O6S2/c1-22-24(20-28-32(41)37(33(44)45-28)18-12-10-8-6-5-7-9-11-13-29(38)39)30(36(2)31(40)25(22)21-34)35-17-16-23-14-15-26(42-3)27(19-23)43-4/h14-15,19-20,35H,5-13,16-18H2,1-4H3,(H,38,39)/b28-20+
• InChIKey: ASIFPLZZMHORNB-VFCFBJKWSA-N
• XLogP: 6.03
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 18831290) is 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is COc1ccc(CCNc2c(/C=C3/SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC.

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

The InChIKey is ASIFPLZZMHORNB-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H42N4O6S2/c1-22-24(20-28-32(41)37(33(44)45-28)18-12-10-8-6-5-7-9-11-13-29(38)39)30(36(2)31(40)25(22)21-34)35-17-16-23-14-15-26(42-3)27(19-23)43-4/h14-15,19-20,35H,5-13,16-18H2,1-4H3,(H,38,39)/b28-20+.

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

11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 654.86 g/mol, XLogP of 6.03, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[5-cyano-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 18831290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).