2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid

C19H21NO5S2 — CID 54143666

About 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid

2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid (PubChem CID 54143666) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
• PubChem CID: 54143666
• Molecular Formula: C19H21NO5S2
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.09
• IUPAC Name: 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
• SMILES: CCCC(C(C(=O)O)C(=O)O)N1C(=O)C(=Cc2cc(C)ccc2C)SC1=S
• InChI: InChI=1S/C19H21NO5S2/c1-4-5-13(15(17(22)23)18(24)25)20-16(21)14(27-19(20)26)9-12-8-10(2)6-7-11(12)3/h6-9,13,15H,4-5H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: OCVBQOJXSUAFFS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The IUPAC name of 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid (CID 54143666) is 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid.

What is the SMILES notation for 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The canonical SMILES for 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid is CCCC(C(C(=O)O)C(=O)O)N1C(=O)C(=Cc2cc(C)ccc2C)SC1=S.

What is the InChIKey of 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

The InChIKey is OCVBQOJXSUAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-4-5-13(15(17(22)23)18(24)25)20-16(21)14(27-19(20)26)9-12-8-10(2)6-7-11(12)3/h6-9,13,15H,4-5H2,1-3H3,(H,22,23)(H,24,25).

What are the key properties of 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid?

2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid has a molecular weight of 407.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid is sourced from PubChem (CID 54143666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).