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

C25H21F3N2OS — CID 174730845

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

2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline (PubChem CID 174730845) has the molecular formula C25H21F3N2OS and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

• Compound Name: 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline
• PubChem CID: 174730845
• Molecular Formula: C25H21F3N2OS
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.13
• IUPAC Name: 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline
• SMILES: COc1ccc2nc(-c3ccc(C=Cc4ccc(CCC(F)(F)F)cc4N)cc3)sc2c1
• InChI: InChI=1S/C25H21F3N2OS/c1-31-20-10-11-22-23(15-20)32-24(30-22)19-8-3-16(4-9-19)2-6-18-7-5-17(14-21(18)29)12-13-25(26,27)28/h2-11,14-15H,12-13,29H2,1H3
• InChIKey: QSFIMFJHRFWVGA-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	7.22
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-(3,3,3-trifluoropropyl)aniline?

The IUPAC name of 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline (CID 174730845) is 2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline.

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

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

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

The InChIKey is QSFIMFJHRFWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2OS/c1-31-20-10-11-22-23(15-20)32-24(30-22)19-8-3-16(4-9-19)2-6-18-7-5-17(14-21(18)29)12-13-25(26,27)28/h2-11,14-15H,12-13,29H2,1H3.

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

2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline has a molecular weight of 454.52 g/mol, XLogP of 7.22, 6 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-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 174730845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).