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

C24H24FNO3S — CID 118326520

IUPAC4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C24H24FNO3S/c25-18-10-13-20(24-26-21-5-1-2-6-22(21)30-24)17(14-18)15-29-19-11-8-16(9-12-19)4-3-7-23(27)28/h8-14H,1-7,15H2,(H,27,28)
InChIKeyUQUFOMZMTMSQCG-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.81
Rot. Bonds8

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

4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326520) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID118326520
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C24H24FNO3S/c25-18-10-13-20(24-26-21-5-1-2-6-22(21)30-24)17(14-18)15-29-19-11-8-16(9-12-19)4-3-7-23(27)28/h8-14H,1-7,15H2,(H,27,28)
InChIKeyUQUFOMZMTMSQCG-UHFFFAOYSA-N
XLogP5.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid (CID 118326520) is 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is UQUFOMZMTMSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3S/c25-18-10-13-20(24-26-21-5-1-2-6-22(21)30-24)17(14-18)15-29-19-11-8-16(9-12-19)4-3-7-23(27)28/h8-14H,1-7,15H2,(H,27,28).
What are the key properties of 4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid?
4-[4-[[5-fluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.81, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).