2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid

C26H25FN2O4S — CID 58694900

IUPAC2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCOc2ccc(F)cc2)c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C26H25FN2O4S/c1-2-23(25(30)31)33-21-7-5-6-18(16-21)17-29(14-15-32-20-12-10-19(27)11-13-20)26-28-22-8-3-4-9-24(22)34-26/h3-13,16,23H,2,14-15,17H2,1H3,(H,30,31)
InChIKeyXIVVXDQNWBECGJ-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.76
Rot. Bonds11

About 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid

2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 58694900) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
PubChem CID58694900
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCOc2ccc(F)cc2)c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C26H25FN2O4S/c1-2-23(25(30)31)33-21-7-5-6-18(16-21)17-29(14-15-32-20-12-10-19(27)11-13-20)26-28-22-8-3-4-9-24(22)34-26/h3-13,16,23H,2,14-15,17H2,1H3,(H,30,31)
InChIKeyXIVVXDQNWBECGJ-UHFFFAOYSA-N
XLogP5.76
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
CID 10068863
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 163718990
2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid
CID 58694838
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide
CID 143013998
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966768

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid (CID 58694900) is 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(CN(CCOc2ccc(F)cc2)c2nc3ccccc3s2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is XIVVXDQNWBECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-2-23(25(30)31)33-21-7-5-6-18(16-21)17-29(14-15-32-20-12-10-19(27)11-13-20)26-28-22-8-3-4-9-24(22)34-26/h3-13,16,23H,2,14-15,17H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid?
2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 58694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).