(5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C24H20N4O3S2 — CID 137139085

About (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137139085) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137139085
• Molecular Formula: C24H20N4O3S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.10
• IUPAC Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4nc5ccc(C)cc5[nH]4)o3)S2)cc1
• InChI: InChI=1S/C24H20N4O3S2/c1-3-30-16-7-5-15(6-8-16)25-23-28-22(29)20(32-23)13-17-9-11-21(31-17)33-24-26-18-10-4-14(2)12-19(18)27-24/h4-13H,3H2,1-2H3,(H,26,27)(H,25,28,29)/b20-13+
• InChIKey: CTQZPJJPWSPNPO-DEDYPNTBSA-N
• XLogP: 5.91
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137139085) is (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4nc5ccc(C)cc5[nH]4)o3)S2)cc1.

What is the InChIKey of (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is CTQZPJJPWSPNPO-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-3-30-16-7-5-15(6-8-16)25-23-28-22(29)20(32-23)13-17-9-11-21(31-17)33-24-26-18-10-4-14(2)12-19(18)27-24/h4-13H,3H2,1-2H3,(H,26,27)(H,25,28,29)/b20-13+.

What are the key properties of (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 476.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-ethoxyphenyl)imino-5-[[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).