2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C23H18N4O2S2 — CID 2815355

About 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2815355) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
• PubChem CID: 2815355
• Molecular Formula: C23H18N4O2S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
• SMILES: C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
• InChI: InChI=1S/C23H18N4O2S2/c1-2-13-26-22(18-10-7-14-29-18)24-25-23(26)30-15-21(28)27-16-8-3-5-11-19(16)31-20-12-6-4-9-17(20)27/h2-12,14H,1,13,15H2
• InChIKey: FXDZKNUOWHTUJT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 64.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?

The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 2815355) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?

The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1.

What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?

The InChIKey is FXDZKNUOWHTUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-2-13-26-22(18-10-7-14-29-18)24-25-23(26)30-15-21(28)27-16-8-3-5-11-19(16)31-20-12-6-4-9-17(20)27/h2-12,14H,1,13,15H2.

What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 446.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2815355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).