ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate

C25H22FN3O2S — CID 164843030

About ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 164843030) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164843030
• Molecular Formula: C25H22FN3O2S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.14
• IUPAC Name: ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(-c3ccc(/N=N/c4ccc(C(C)C)cc4)c(F)c3)sc2c1
• InChI: InChI=1S/C25H22FN3O2S/c1-4-31-25(30)18-8-12-22-23(14-18)32-24(27-22)17-7-11-21(20(26)13-17)29-28-19-9-5-16(6-10-19)15(2)3/h5-15H,4H2,1-3H3/b29-28+
• InChIKey: QVVKTMDLUYPXMD-ZQHSETAFSA-N
• XLogP: 7.82
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate (CID 164843030) is ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(/N=N/c4ccc(C(C)C)cc4)c(F)c3)sc2c1.

What is the InChIKey of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is QVVKTMDLUYPXMD-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-4-31-25(30)18-8-12-22-23(14-18)32-24(27-22)17-7-11-21(20(26)13-17)29-28-19-9-5-16(6-10-19)15(2)3/h5-15H,4H2,1-3H3/b29-28+.

What are the key properties of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164843030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).