2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C20H17N5O3S2 — CID 6412093

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 6412093) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 6412093
• Molecular Formula: C20H17N5O3S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.08
• IUPAC Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H17N5O3S2/c26-16(22-19-21-12-5-1-2-8-15(12)30-19)11-29-20-23-17(13-6-3-9-27-13)18(24-25-20)14-7-4-10-28-14/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,21,22,26)
• InChIKey: KGICMUKXCFTNSQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 6412093) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1nc2c(s1)CCCC2.

What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is KGICMUKXCFTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c26-16(22-19-21-12-5-1-2-8-15(12)30-19)11-29-20-23-17(13-6-3-9-27-13)18(24-25-20)14-7-4-10-28-14/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,21,22,26).

What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 6412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).