(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C₂₄H₁₅F₄NO₂S — CID 155813109

About (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155813109) has the molecular formula C₂₄H₁₅F₄NO₂S and a molecular weight of 457.45 g/mol. Its IUPAC name is (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 155813109
• Molecular Formula: C₂₄H₁₅F₄NO₂S
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.08
• IUPAC Name: (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(-c2nc3ccc(/C=C/C(=O)c4ccc(C(F)(F)F)cc4)cc3s2)ccc1F
• InChI: InChI=1S/C24H15F4NO2S/c1-31-21-13-16(6-9-18(21)25)23-29-19-10-2-14(12-22(19)32-23)3-11-20(30)15-4-7-17(8-5-15)24(26,27)28/h2-13H,1H3/b11-3+
• InChIKey: JNXOVSVWKZHHLQ-QDEBKDIKSA-N
• XLogP: 7.03
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155813109) is (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(-c2nc3ccc(/C=C/C(=O)c4ccc(C(F)(F)F)cc4)cc3s2)ccc1F.

What is the InChIKey of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is JNXOVSVWKZHHLQ-QDEBKDIKSA-N. The full InChI is InChI=1S/C24H15F4NO2S/c1-31-21-13-16(6-9-18(21)25)23-29-19-10-2-14(12-22(19)32-23)3-11-20(30)15-4-7-17(8-5-15)24(26,27)28/h2-13H,1H3/b11-3+.

What are the key properties of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 457.45 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155813109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155813109 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.