3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

C23H20N6OS3 — CID 4652811

About 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 4652811) has the molecular formula C23H20N6OS3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
• PubChem CID: 4652811
• Molecular Formula: C23H20N6OS3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.09
• IUPAC Name: 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
• SMILES: CC(N)=C(C#N)C(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
• InChI: InChI=1S/C23H20N6OS3/c1-15(25)17(11-24)19(30)13-31-22-28-27-21(29(22)12-16-7-3-2-4-8-16)14-32-23-26-18-9-5-6-10-20(18)33-23/h2-10H,12-14,25H2,1H3
• InChIKey: YKYCPNBPFKFJDP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 110.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The IUPAC name of 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (CID 4652811) is 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.

What is the SMILES notation for 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The canonical SMILES for 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1.

What is the InChIKey of 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The InChIKey is YKYCPNBPFKFJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS3/c1-15(25)17(11-24)19(30)13-31-22-28-27-21(29(22)12-16-7-3-2-4-8-16)14-32-23-26-18-9-5-6-10-20(18)33-23/h2-10H,12-14,25H2,1H3.

What are the key properties of 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 492.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 4652811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).