2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

C17H16N8OS3 — CID 17076762

About 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 17076762) has the molecular formula C17H16N8OS3 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 17076762
• Molecular Formula: C17H16N8OS3
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.06
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N)c1cccs1
• InChI: InChI=1S/C17H16N8OS3/c1-10(12-7-4-8-27-12)21-22-15-23-24-17(25(15)18)28-9-14(26)20-16-19-11-5-2-3-6-13(11)29-16/h2-8H,9,18H2,1H3,(H,22,23)(H,19,20,26)/b21-10+
• InChIKey: CZNACGJLXPQMMX-UFFVCSGVSA-N
• XLogP: 3.23
• TPSA: 123.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 17076762) is 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N)c1cccs1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

The InChIKey is CZNACGJLXPQMMX-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H16N8OS3/c1-10(12-7-4-8-27-12)21-22-15-23-24-17(25(15)18)28-9-14(26)20-16-19-11-5-2-3-6-13(11)29-16/h2-8H,9,18H2,1H3,(H,22,23)(H,19,20,26)/b21-10+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 444.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).