3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C17H11Cl2NO3S3 — CID 58642323

About 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 58642323) has the molecular formula C17H11Cl2NO3S3 and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 58642323
• Molecular Formula: C17H11Cl2NO3S3
• Molecular Weight: 444.39 g/mol
• Exact Mass: 442.93
• IUPAC Name: 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)cs2)SC1=S
• InChI: InChI=1S/C17H11Cl2NO3S3/c18-10-1-2-12(13(19)6-10)9-5-11(25-8-9)7-14-16(23)20(17(24)26-14)4-3-15(21)22/h1-2,5-8H,3-4H2,(H,21,22)/b14-7-
• InChIKey: AJJWQSSYXPRZFJ-AUWJEWJLSA-N
• XLogP: 5.40
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 58642323) is 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)cs2)SC1=S.

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

The InChIKey is AJJWQSSYXPRZFJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H11Cl2NO3S3/c18-10-1-2-12(13(19)6-10)9-5-11(25-8-9)7-14-16(23)20(17(24)26-14)4-3-15(21)22/h1-2,5-8H,3-4H2,(H,21,22)/b14-7-.

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

3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 444.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 58642323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).