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

C27H28N2O4S — CID 58694897

IUPAC2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C27H28N2O4S/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31)
InChIKeyNCGPTDWWQGRBJM-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.01
Rot. Bonds12

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

2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 58694897) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
PubChem CID58694897
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C27H28N2O4S/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31)
InChIKeyNCGPTDWWQGRBJM-UHFFFAOYSA-N
XLogP6.01
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
CID 58694900
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]benzaldehyde
CID 10068863
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide
CID 143013998
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-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
CID 58694878
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
CID 70806499

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid (CID 58694897) is 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3s2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is NCGPTDWWQGRBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 476.60 g/mol, XLogP of 6.01, 12 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(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 58694897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).