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

C16H12ClNO3S — CID 126645092

IUPAC3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-4-7-13-14(9-11)22-16(18-13)21-12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9H,3,8H2,(H,19,20)
InChIKeyJXPXWTIZSYSAAY-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.76
Rot. Bonds5

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

3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid (PubChem CID 126645092) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
PubChem CID126645092
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-4-7-13-14(9-11)22-16(18-13)21-12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9H,3,8H2,(H,19,20)
InChIKeyJXPXWTIZSYSAAY-UHFFFAOYSA-N
XLogP4.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.76
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
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
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
(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
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-chlorophenoxy)-1,3-benzothiazole
CID 11837172
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid (CID 126645092) is 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid is O=C(O)CCc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is JXPXWTIZSYSAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-11-4-7-13-14(9-11)22-16(18-13)21-12-5-1-10(2-6-12)3-8-15(19)20/h1-2,4-7,9H,3,8H2,(H,19,20).
What are the key properties of 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid?
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 333.80 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 126645092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).