2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C22H13ClN2O6S2 — CID 4502697

About 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 4502697) has the molecular formula C22H13ClN2O6S2 and a molecular weight of 500.94 g/mol. Its IUPAC name is 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 4502697
• Molecular Formula: C22H13ClN2O6S2
• Molecular Weight: 500.94 g/mol
• Exact Mass: 499.99
• IUPAC Name: 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
• InChI: InChI=1S/C22H13ClN2O6S2/c23-16-10-13(25(29)30)6-8-15(16)17-9-7-14(31-17)11-18-20(26)24(22(32)33-18)19(21(27)28)12-4-2-1-3-5-12/h1-11,19H,(H,27,28)
• InChIKey: VAOOLCNZPJSLCU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 4502697) is 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

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

The canonical SMILES for 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S.

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

The InChIKey is VAOOLCNZPJSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O6S2/c23-16-10-13(25(29)30)6-8-15(16)17-9-7-14(31-17)11-18-20(26)24(22(32)33-18)19(21(27)28)12-4-2-1-3-5-12/h1-11,19H,(H,27,28).

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

2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 500.94 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 4502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).