N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C22H14Cl2N2O4S2 — CID 126355625

About N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 126355625) has the molecular formula C22H14Cl2N2O4S2 and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 126355625
• Molecular Formula: C22H14Cl2N2O4S2
• Molecular Weight: 505.40 g/mol
• Exact Mass: 503.98
• IUPAC Name: N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1
• InChI: InChI=1S/C22H14Cl2N2O4S2/c1-29-14-5-2-12(3-6-14)20(27)25-26-21(28)19(32-22(26)31)11-15-7-9-18(30-15)16-10-13(23)4-8-17(16)24/h2-11H,1H3,(H,25,27)/b19-11+
• InChIKey: RAPRRWLFGPZUBH-YBFXNURJSA-N
• XLogP: 5.81
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 126355625) is N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=S)cc1.

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

The InChIKey is RAPRRWLFGPZUBH-YBFXNURJSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4S2/c1-29-14-5-2-12(3-6-14)20(27)25-26-21(28)19(32-22(26)31)11-15-7-9-18(30-15)16-10-13(23)4-8-17(16)24/h2-11H,1H3,(H,25,27)/b19-11+.

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

N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 505.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 126355625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).