2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid

C17H14ClNO4S — CID 126644742

IUPAC2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)O
InChIInChI=1S/C17H14ClNO4S/c1-17(2,15(20)21)23-12-6-4-11(5-7-12)22-16-19-13-8-3-10(18)9-14(13)24-16/h3-9H,1-2H3,(H,20,21)
InChIKeyAULCJGHIXFHCJI-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.98
Rot. Bonds5

About 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid (PubChem CID 126644742) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
PubChem CID126644742
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)O
InChIInChI=1S/C17H14ClNO4S/c1-17(2,15(20)21)23-12-6-4-11(5-7-12)22-16-19-13-8-3-10(18)9-14(13)24-16/h3-9H,1-2H3,(H,20,21)
InChIKeyAULCJGHIXFHCJI-UHFFFAOYSA-N
XLogP4.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
CID 131878857
CID 131878857
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone
CID 140901304
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N,N-dimethylethanamine
CID 69148258
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 1308911
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-3-ethylhexanal
CID 57317228
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid (CID 126644742) is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is AULCJGHIXFHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-17(2,15(20)21)23-12-6-4-11(5-7-12)22-16-19-13-8-3-10(18)9-14(13)24-16/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid?
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 363.82 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 126644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).