2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid

C20H22N2O5S — CID 10873862

IUPAC2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid
SMILESCn1c(=O)sc2cc(C(O)CNCCc3ccc(OCC(=O)O)cc3)ccc21
InChIInChI=1S/C20H22N2O5S/c1-22-16-7-4-14(10-18(16)28-20(22)26)17(23)11-21-9-8-13-2-5-15(6-3-13)27-12-19(24)25/h2-7,10,17,21,23H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyVGPCIFFLSCJQFJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.93
Rot. Bonds9

About 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 10873862) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid
PubChem CID10873862
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid
SMILESCn1c(=O)sc2cc(C(O)CNCCc3ccc(OCC(=O)O)cc3)ccc21
InChIInChI=1S/C20H22N2O5S/c1-22-16-7-4-14(10-18(16)28-20(22)26)17(23)11-21-9-8-13-2-5-15(6-3-13)27-12-19(24)25/h2-7,10,17,21,23H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyVGPCIFFLSCJQFJ-UHFFFAOYSA-N
XLogP1.93
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123388
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid
CID 10230201
2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
CID 70366796
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
5-[1-hydroxy-2-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123395
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid (CID 10873862) is 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid is Cn1c(=O)sc2cc(C(O)CNCCc3ccc(OCC(=O)O)cc3)ccc21.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is VGPCIFFLSCJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-22-16-7-4-14(10-18(16)28-20(22)26)17(23)11-21-9-8-13-2-5-15(6-3-13)27-12-19(24)25/h2-7,10,17,21,23H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10873862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).