2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole

C23H13N5O2S3 — CID 18707801

About 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole

2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 18707801) has the molecular formula C23H13N5O2S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
• PubChem CID: 18707801
• Molecular Formula: C23H13N5O2S3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.02
• IUPAC Name: 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
• SMILES: O=[N+]([O-])c1ccc2nc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)sc2c1
• InChI: InChI=1S/C23H13N5O2S3/c29-28(30)16-10-11-17-19(13-16)32-23(24-17)33-22-26-25-21(27(22)15-7-2-1-3-8-15)20-12-14-6-4-5-9-18(14)31-20/h1-13H
• InChIKey: FHEDKWMTHMIHRW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 86.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (CID 18707801) is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.

What is the SMILES notation for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)sc2c1.

What is the InChIKey of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

The InChIKey is FHEDKWMTHMIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N5O2S3/c29-28(30)16-10-11-17-19(13-16)32-23(24-17)33-22-26-25-21(27(22)15-7-2-1-3-8-15)20-12-14-6-4-5-9-18(14)31-20/h1-13H.

What are the key properties of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?

2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 487.59 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 18707801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).