2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H18N4O5S2 — CID 5264121

About 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 5264121) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 5264121
• Molecular Formula: C18H18N4O5S2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.07
• IUPAC Name: 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C18H18N4O5S2/c1-10-11(7-13-17(26)22(9-14(23)24)18(28)29-13)15(21-3-5-27-6-4-21)20(2)16(25)12(10)8-19/h7H,3-6,9H2,1-2H3,(H,23,24)
• InChIKey: VGFMLNHWBHAYBO-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	0.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 5264121) is 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N.

What is the InChIKey of 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is VGFMLNHWBHAYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-10-11(7-13-17(26)22(9-14(23)24)18(28)29-13)15(21-3-5-27-6-4-21)20(2)16(25)12(10)8-19/h7H,3-6,9H2,1-2H3,(H,23,24).

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

2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 434.50 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 5264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).