N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H16N8O2S3 — CID 28719653

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28719653) has the molecular formula C14H16N8O2S3 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 28719653
• Molecular Formula: C14H16N8O2S3
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.06
• IUPAC Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C\c3ccc(C)o3)n2)s1
• InChI: InChI=1S/C14H16N8O2S3/c1-3-25-14-22-21-13(27-14)16-10(23)7-26-12-17-11(19-20-12)18-15-6-9-5-4-8(2)24-9/h4-6H,3,7H2,1-2H3,(H,16,21,23)(H2,17,18,19,20)/b15-6-
• InChIKey: MLGKKXFKDFGNTI-UUASQNMZSA-N
• XLogP: 2.85
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28719653) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C\c3ccc(C)o3)n2)s1.

What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is MLGKKXFKDFGNTI-UUASQNMZSA-N. The full InChI is InChI=1S/C14H16N8O2S3/c1-3-25-14-22-21-13(27-14)16-10(23)7-26-12-17-11(19-20-12)18-15-6-9-5-4-8(2)24-9/h4-6H,3,7H2,1-2H3,(H,16,21,23)(H2,17,18,19,20)/b15-6-.

What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28719653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).