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

C22H16ClN5O2S2 — CID 126366290

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

N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126366290) has the molecular formula C22H16ClN5O2S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126366290
• Molecular Formula: C22H16ClN5O2S2
• Molecular Weight: 481.99 g/mol
• Exact Mass: 481.04
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C22H16ClN5O2S2/c1-2-9-28-20(17-11-13-10-14(23)7-8-16(13)30-17)26-27-22(28)31-12-19(29)25-21-24-15-5-3-4-6-18(15)32-21/h2-8,10-11H,1,9,12H2,(H,24,25,29)
• InChIKey: RYPVWCVQBLVTOJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.99
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126366290) is N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cc(Cl)ccc2o1.

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

The InChIKey is RYPVWCVQBLVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S2/c1-2-9-28-20(17-11-13-10-14(23)7-8-16(13)30-17)26-27-22(28)31-12-19(29)25-21-24-15-5-3-4-6-18(15)32-21/h2-8,10-11H,1,9,12H2,(H,24,25,29).

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

N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).