2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide

C23H23N7OS3 — CID 29080782

About 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide

2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 29080782) has the molecular formula C23H23N7OS3 and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 29080782
• Molecular Formula: C23H23N7OS3
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C\C=C\c4ccccc4)n3)cc2s1
• InChI: InChI=1S/C23H23N7OS3/c1-2-13-32-23-26-18-11-10-17(14-19(18)34-23)25-20(31)15-33-22-27-21(29-30-22)28-24-12-6-9-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3,(H,25,31)(H2,27,28,29,30)/b9-6+,24-12-
• InChIKey: UBMGRGAFAJNXNA-WYZMFLDLSA-N
• XLogP: 5.76
• TPSA: 107.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 29080782) is 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide is CCCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C\C=C\c4ccccc4)n3)cc2s1.

What is the InChIKey of 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is UBMGRGAFAJNXNA-WYZMFLDLSA-N. The full InChI is InChI=1S/C23H23N7OS3/c1-2-13-32-23-26-18-11-10-17(14-19(18)34-23)25-20(31)15-33-22-27-21(29-30-22)28-24-12-6-9-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3,(H,25,31)(H2,27,28,29,30)/b9-6+,24-12-.

What are the key properties of 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide?

2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 509.69 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 29080782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).