4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid

C25H24FNO3S — CID 118326504

About 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid

4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326504) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
• PubChem CID: 118326504
• Molecular Formula: C25H24FNO3S
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.15
• IUPAC Name: 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
• SMILES: C=C1CCCc2nc(-c3ccc(F)cc3COc3ccc(CCCC(=O)O)cc3)sc21
• InChI: InChI=1S/C25H24FNO3S/c1-16-4-2-6-22-24(16)31-25(27-22)21-13-10-19(26)14-18(21)15-30-20-11-8-17(9-12-20)5-3-7-23(28)29/h8-14H,1-7,15H2,(H,28,29)
• InChIKey: CBKKVFYSJBTBJC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?

The IUPAC name of 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (CID 118326504) is 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is C=C1CCCc2nc(-c3ccc(F)cc3COc3ccc(CCCC(=O)O)cc3)sc21.

What is the InChIKey of 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?

The InChIKey is CBKKVFYSJBTBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-16-4-2-6-22-24(16)31-25(27-22)21-13-10-19(26)14-18(21)15-30-20-11-8-17(9-12-20)5-3-7-23(28)29/h8-14H,1-7,15H2,(H,28,29).

What are the key properties of 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?

4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 437.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).