4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid

C16H13NO3S — CID 82189810

IUPAC4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
SMILESCc1nc2ccc(OCc3ccc(C(=O)O)cc3)cc2s1
InChIInChI=1S/C16H13NO3S/c1-10-17-14-7-6-13(8-15(14)21-10)20-9-11-2-4-12(5-3-11)16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIZOREYNEFIPYAG-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.88
Rot. Bonds4

About 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid

4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid (PubChem CID 82189810) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
PubChem CID82189810
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
SMILESCc1nc2ccc(OCc3ccc(C(=O)O)cc3)cc2s1
InChIInChI=1S/C16H13NO3S/c1-10-17-14-7-6-13(8-15(14)21-10)20-9-11-2-4-12(5-3-11)16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIZOREYNEFIPYAG-UHFFFAOYSA-N
XLogP3.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189809
5-[(4-chlorophenyl)methoxy]-2-methyl-1,3-benzothiazole
CID 171855018
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
N-methyl-6-[(4-methylphenyl)methoxy]-1,3-benzothiazol-2-amine
CID 82548439
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid (CID 82189810) is 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid is Cc1nc2ccc(OCc3ccc(C(=O)O)cc3)cc2s1.
What is the InChIKey of 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The InChIKey is IZOREYNEFIPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-17-14-7-6-13(8-15(14)21-10)20-9-11-2-4-12(5-3-11)16(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 82189810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).