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

C19H21N5OS3 — CID 17136579

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

2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 17136579) has the molecular formula C19H21N5OS3 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 17136579
• Molecular Formula: C19H21N5OS3
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.09
• IUPAC Name: 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide
• SMILES: C=CCSc1nc2ccc(NC(=O)CSc3nnc(CC)n3CC=C)cc2s1
• InChI: InChI=1S/C19H21N5OS3/c1-4-9-24-16(6-3)22-23-18(24)27-12-17(25)20-13-7-8-14-15(11-13)28-19(21-14)26-10-5-2/h4-5,7-8,11H,1-2,6,9-10,12H2,3H3,(H,20,25)
• InChIKey: RRZPDDNHSUMYJL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	4.65
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 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 17136579) is 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

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

The canonical SMILES for 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide is C=CCSc1nc2ccc(NC(=O)CSc3nnc(CC)n3CC=C)cc2s1.

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

The InChIKey is RRZPDDNHSUMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS3/c1-4-9-24-16(6-3)22-23-18(24)27-12-17(25)20-13-7-8-14-15(11-13)28-19(21-14)26-10-5-2/h4-5,7-8,11H,1-2,6,9-10,12H2,3H3,(H,20,25).

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

2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 431.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 17136579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).