N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H18N4O2S3 — CID 3810530

About N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3810530) has the molecular formula C21H18N4O2S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3810530
• Molecular Formula: C21H18N4O2S3
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.06
• IUPAC Name: N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(SCc2cccc3ccccc23)s1)c1ccco1
• InChI: InChI=1S/C21H18N4O2S3/c1-14(18-10-5-11-27-18)22-23-19(26)13-29-21-25-24-20(30-21)28-12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H,23,26)
• InChIKey: WBUAZKPFLOUAPX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3810530) is N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(=NNC(=O)CSc1nnc(SCc2cccc3ccccc23)s1)c1ccco1.

What is the InChIKey of N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is WBUAZKPFLOUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S3/c1-14(18-10-5-11-27-18)22-23-19(26)13-29-21-25-24-20(30-21)28-12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H,23,26).

What are the key properties of N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3810530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).