[4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate

C25H16FN3O3S — CID 102448930

About [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate

[4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate (PubChem CID 102448930) has the molecular formula C25H16FN3O3S and a molecular weight of 457.49 g/mol. Its IUPAC name is [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate
• PubChem CID: 102448930
• Molecular Formula: C25H16FN3O3S
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.09
• IUPAC Name: [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/N=N/c3nc4ccc(F)cc4s3)c3ccccc23)cc1
• InChI: InChI=1S/C25H16FN3O3S/c1-31-17-9-6-15(7-10-17)24(30)32-22-13-12-20(18-4-2-3-5-19(18)22)28-29-25-27-21-11-8-16(26)14-23(21)33-25/h2-14H,1H3/b29-28+
• InChIKey: WGFBKJNFSMIZLY-ZQHSETAFSA-N
• XLogP: 7.23
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate?

The IUPAC name of [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate (CID 102448930) is [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate?

The canonical SMILES for [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/N=N/c3nc4ccc(F)cc4s3)c3ccccc23)cc1.

What is the InChIKey of [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate?

The InChIKey is WGFBKJNFSMIZLY-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H16FN3O3S/c1-31-17-9-6-15(7-10-17)24(30)32-22-13-12-20(18-4-2-3-5-19(18)22)28-29-25-27-21-11-8-16(26)14-23(21)33-25/h2-14H,1H3/b29-28+.

What are the key properties of [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate?

[4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate has a molecular weight of 457.49 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate is sourced from PubChem (CID 102448930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).