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

C19H18N8O2S2 — CID 17048832

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

2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 17048832) has the molecular formula C19H18N8O2S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]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-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 17048832
• Molecular Formula: C19H18N8O2S2
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)c1
• InChI: InChI=1S/C19H18N8O2S2/c1-29-13-6-4-5-12(9-13)10-21-24-17-25-26-19(27(17)20)30-11-16(28)23-18-22-14-7-2-3-8-15(14)31-18/h2-10H,11,20H2,1H3,(H,24,25)(H,22,23,28)/b21-10+
• InChIKey: BAQNBIUPJYYORO-UFFVCSGVSA-N
• XLogP: 2.79
• TPSA: 132.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	2.79
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-[(3-methoxyphenyl)methylidene]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-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 17048832) is 2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]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-[(3-methoxyphenyl)methylidene]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-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)c1.

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

The InChIKey is BAQNBIUPJYYORO-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18N8O2S2/c1-29-13-6-4-5-12(9-13)10-21-24-17-25-26-19(27(17)20)30-11-16(28)23-18-22-14-7-2-3-8-15(14)31-18/h2-10H,11,20H2,1H3,(H,24,25)(H,22,23,28)/b21-10+.

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

2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 454.54 g/mol, XLogP of 2.79, 8 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-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17048832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).