2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline

C26H23F3N2OS — CID 174730852

About 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline

2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline (PubChem CID 174730852) has the molecular formula C26H23F3N2OS and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

• Compound Name: 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline
• PubChem CID: 174730852
• Molecular Formula: C26H23F3N2OS
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.15
• IUPAC Name: 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline
• SMILES: COc1ccc2nc(-c3ccc(C=Cc4ccc(CCCC(F)(F)F)cc4N)cc3)sc2c1
• InChI: InChI=1S/C26H23F3N2OS/c1-32-21-12-13-23-24(16-21)33-25(31-23)20-10-5-17(6-11-20)4-8-19-9-7-18(15-22(19)30)3-2-14-26(27,28)29/h4-13,15-16H,2-3,14,30H2,1H3
• InChIKey: LTQLUMQWMXFLLJ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline?

The IUPAC name of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline (CID 174730852) is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline.

What is the SMILES notation for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline?

The canonical SMILES for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline is COc1ccc2nc(-c3ccc(C=Cc4ccc(CCCC(F)(F)F)cc4N)cc3)sc2c1.

What is the InChIKey of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline?

The InChIKey is LTQLUMQWMXFLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2OS/c1-32-21-12-13-23-24(16-21)33-25(31-23)20-10-5-17(6-11-20)4-8-19-9-7-18(15-22(19)30)3-2-14-26(27,28)29/h4-13,15-16H,2-3,14,30H2,1H3.

What are the key properties of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline?

2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline has a molecular weight of 468.54 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 174730852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).