1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H18ClN5O3S2 — CID 3168167

About 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3168167) has the molecular formula C28H18ClN5O3S2 and a molecular weight of 572.07 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3168167
• Molecular Formula: C28H18ClN5O3S2
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.05
• IUPAC Name: 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
• InChI: InChI=1S/C28H18ClN5O3S2/c29-19-12-15-25-23(16-19)33(22-8-4-5-9-24(22)39-25)26(35)17-38-28-31-30-27(32(28)20-6-2-1-3-7-20)18-10-13-21(14-11-18)34(36)37/h1-16H,17H2
• InChIKey: TXALHGWIAPVKHL-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 94.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3168167) is 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21.

What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is TXALHGWIAPVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN5O3S2/c29-19-12-15-25-23(16-19)33(22-8-4-5-9-24(22)39-25)26(35)17-38-28-31-30-27(32(28)20-6-2-1-3-7-20)18-10-13-21(14-11-18)34(36)37/h1-16H,17H2.

What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 572.07 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3168167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).