N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H21N5O4S2 — CID 135207988

About N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 135207988) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 135207988
• Molecular Formula: C25H21N5O4S2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)NCCNc1ccccc1
• InChI: InChI=1S/C25H21N5O4S2/c31-21(27-13-12-26-16-6-2-1-3-7-16)15-30-23(32)20(35-25(30)33)14-17-10-11-22(34-17)36-24-28-18-8-4-5-9-19(18)29-24/h1-11,14,26H,12-13,15H2,(H,27,31)(H,28,29)/b20-14-
• InChIKey: KGUWOILQRKHYFC-ZHZULCJRSA-N
• XLogP: 4.57
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 135207988) is N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)NCCNc1ccccc1.

What is the InChIKey of N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is KGUWOILQRKHYFC-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c31-21(27-13-12-26-16-6-2-1-3-7-16)15-30-23(32)20(35-25(30)33)14-17-10-11-22(34-17)36-24-28-18-8-4-5-9-19(18)29-24/h1-11,14,26H,12-13,15H2,(H,27,31)(H,28,29)/b20-14-.

What are the key properties of N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-anilinoethyl)-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 135207988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).