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

C16H12ClNO3S — CID 126644816

IUPAC2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-9(15(19)20)10-2-5-12(6-3-10)21-16-18-13-7-4-11(17)8-14(13)22-16/h2-9H,1H3,(H,19,20)
InChIKeyMUPHRDAKQCJJGO-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.93
Rot. Bonds4

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

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid (PubChem CID 126644816) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
PubChem CID126644816
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-9(15(19)20)10-2-5-12(6-3-10)21-16-18-13-7-4-11(17)8-14(13)22-16/h2-9H,1H3,(H,19,20)
InChIKeyMUPHRDAKQCJJGO-UHFFFAOYSA-N
XLogP4.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
CID 126644742
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
N-methoxy-2-[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]propanamide
CID 126644718
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N,N-dimethylethanamine
CID 69148258
2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 135312387
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]-3-ethylhexanal
CID 57317228
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
CID 91178930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid (CID 126644816) is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid is CC(C(=O)O)c1ccc(Oc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is MUPHRDAKQCJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-9(15(19)20)10-2-5-12(6-3-10)21-16-18-13-7-4-11(17)8-14(13)22-16/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 333.80 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 126644816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).