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

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

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

Launch Full Analysis

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).