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

C21H11Cl2NO4S2 — CID 6534495

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

4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 6534495) has the molecular formula C21H11Cl2NO4S2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 6534495
• Molecular Formula: C21H11Cl2NO4S2
• Molecular Weight: 476.36 g/mol
• Exact Mass: 474.95
• IUPAC Name: 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)SC2=S)cc1
• InChI: InChI=1S/C21H11Cl2NO4S2/c22-15-3-1-2-14(18(15)23)16-9-8-13(28-16)10-17-19(25)24(21(29)30-17)12-6-4-11(5-7-12)20(26)27/h1-10H,(H,26,27)/b17-10-
• InChIKey: DEVORSCVJQRCPL-YVLHZVERSA-N
• XLogP: 6.36
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	6.36
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 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 6534495) is 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)SC2=S)cc1.

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

The InChIKey is DEVORSCVJQRCPL-YVLHZVERSA-N. The full InChI is InChI=1S/C21H11Cl2NO4S2/c22-15-3-1-2-14(18(15)23)16-9-8-13(28-16)10-17-19(25)24(21(29)30-17)12-6-4-11(5-7-12)20(26)27/h1-10H,(H,26,27)/b17-10-.

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

4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 476.36 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 6534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).