2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C23H19N5O3S2 — CID 25238919

About 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 25238919) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 25238919
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cc2ccccc2o1
• InChI: InChI=1S/C23H19N5O3S2/c1-3-10-28-21(18-11-14-6-4-5-7-17(14)31-18)26-27-23(28)32-13-20(29)25-22-24-16-9-8-15(30-2)12-19(16)33-22/h3-9,11-12H,1,10,13H2,2H3,(H,24,25,29)
• InChIKey: WSMGNHRHXRTJEV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 25238919) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cc2ccccc2o1.

What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is WSMGNHRHXRTJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-3-10-28-21(18-11-14-6-4-5-7-17(14)31-18)26-27-23(28)32-13-20(29)25-22-24-16-9-8-15(30-2)12-19(16)33-22/h3-9,11-12H,1,10,13H2,2H3,(H,24,25,29).

What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 477.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 25238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).