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

C29H40N4O5S2 — CID 6316350

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

11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 6316350) has the molecular formula C29H40N4O5S2 and a molecular weight of 588.80 g/mol. Its IUPAC name is 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 6316350
• Molecular Formula: C29H40N4O5S2
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.24
• IUPAC Name: 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H40N4O5S2/c1-3-13-32-26(31-15-17-38-18-16-31)22(21(2)23(20-30)27(32)36)19-24-28(37)33(29(39)40-24)14-11-9-7-5-4-6-8-10-12-25(34)35/h19H,3-18H2,1-2H3,(H,34,35)/b24-19-
• InChIKey: STTBXNMHRQSRHH-CLCOLTQESA-N
• XLogP: 5.07
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	5.07
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-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 6316350) is 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-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-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is STTBXNMHRQSRHH-CLCOLTQESA-N. The full InChI is InChI=1S/C29H40N4O5S2/c1-3-13-32-26(31-15-17-38-18-16-31)22(21(2)23(20-30)27(32)36)19-24-28(37)33(29(39)40-24)14-11-9-7-5-4-6-8-10-12-25(34)35/h19H,3-18H2,1-2H3,(H,34,35)/b24-19-.

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

11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 588.80 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5Z)-5-[(5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-1-propyl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 6316350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).