N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16N6O2S2 — CID 30684350

About N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30684350) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 30684350
• Molecular Formula: C18H16N6O2S2
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.08
• IUPAC Name: N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc3nsnc23)nnc1-c1ccoc1C
• InChI: InChI=1S/C18H16N6O2S2/c1-3-8-24-17(12-7-9-26-11(12)2)20-21-18(24)27-10-15(25)19-13-5-4-6-14-16(13)23-28-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,25)
• InChIKey: XVRMHOYQAXRLOU-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30684350) is N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc3nsnc23)nnc1-c1ccoc1C.

What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XVRMHOYQAXRLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-3-8-24-17(12-7-9-26-11(12)2)20-21-18(24)27-10-15(25)19-13-5-4-6-14-16(13)23-28-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,25).

What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30684350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).