2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C₁₈H₁₃NO₄S₂ — CID 139686112

About 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 139686112) has the molecular formula C₁₈H₁₃NO₄S₂ and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 139686112
• Molecular Formula: C₁₈H₁₃NO₄S₂
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.03
• IUPAC Name: 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)SC(=Cc2ccc(Oc3ccccc3)cc2)C1=S
• InChI: InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(24)15(25-18(19)22)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)
• InChIKey: ASYSAUBYXBGFCX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 139686112) is 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=Cc2ccc(Oc3ccccc3)cc2)C1=S.

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

The InChIKey is ASYSAUBYXBGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(24)15(25-18(19)22)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21).

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

2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 139686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139686112 — identifiers, structure, computed properties (public domain)

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