2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

C21H26N6O2S3 — CID 2906619

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

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 2906619) has the molecular formula C21H26N6O2S3 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 2906619
• Molecular Formula: C21H26N6O2S3
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.13
• IUPAC Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H26N6O2S3/c1-2-8-27-18(14-31-21-23-16-5-3-4-6-17(16)32-21)24-25-20(27)30-15-19(28)22-7-9-26-10-12-29-13-11-26/h2-6H,1,7-15H2,(H,22,28)
• InChIKey: YPNMBKYBJOWZTF-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 2906619) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

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

The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1.

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

The InChIKey is YPNMBKYBJOWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S3/c1-2-8-27-18(14-31-21-23-16-5-3-4-6-17(16)32-21)24-25-20(27)30-15-19(28)22-7-9-26-10-12-29-13-11-26/h2-6H,1,7-15H2,(H,22,28).

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

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 490.68 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 2906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).