2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

C20H23NO6S2 — CID 43861508

About 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (PubChem CID 43861508) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• PubChem CID: 43861508
• Molecular Formula: C20H23NO6S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.10
• IUPAC Name: 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• SMILES: CCC(Oc1cccc(/C=C2\SC(=S)N(C(CC(C)C)C(=O)O)C2=O)c1)C(=O)O
• InChI: InChI=1S/C20H23NO6S2/c1-4-15(19(25)26)27-13-7-5-6-12(9-13)10-16-17(22)21(20(28)29-16)14(18(23)24)8-11(2)3/h5-7,9-11,14-15H,4,8H2,1-3H3,(H,23,24)(H,25,26)/b16-10-
• InChIKey: LLWMHFFJTSNSPK-YBEGLDIGSA-N
• XLogP: 3.63
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (CID 43861508) is 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The canonical SMILES for 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is CCC(Oc1cccc(/C=C2\SC(=S)N(C(CC(C)C)C(=O)O)C2=O)c1)C(=O)O.

What is the InChIKey of 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The InChIKey is LLWMHFFJTSNSPK-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-4-15(19(25)26)27-13-7-5-6-12(9-13)10-16-17(22)21(20(28)29-16)14(18(23)24)8-11(2)3/h5-7,9-11,14-15H,4,8H2,1-3H3,(H,23,24)(H,25,26)/b16-10-.

What are the key properties of 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid has a molecular weight of 437.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 43861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).