2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid

C15H11NO3S — CID 61396339

IUPAC2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
SMILESCc1ccc(Oc2nc3ccccc3s2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO3S/c1-9-6-7-12(10(8-9)14(17)18)19-15-16-11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18)
InChIKeyABJNMXWTXNOCAU-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.10
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid

2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid (PubChem CID 61396339) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
PubChem CID61396339
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
SMILESCc1ccc(Oc2nc3ccccc3s2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO3S/c1-9-6-7-12(10(8-9)14(17)18)19-15-16-11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18)
InChIKeyABJNMXWTXNOCAU-UHFFFAOYSA-N
XLogP4.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
5-methyl-2-quinazolin-2-yloxybenzoic acid
CID 114789657
2-(1,3-benzoxazol-2-yloxy)-5-methylbenzoic acid
CID 61396354
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-5-methylbenzoic acid
CID 65274789
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
2-(2,6-dimethylpyrimidin-4-yl)oxy-5-methylbenzoic acid
CID 61396292
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
5-methyl-2-(2-methylsulfonylphenoxy)benzoic acid
CID 61396262
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid (CID 61396339) is 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid is Cc1ccc(Oc2nc3ccccc3s2)c(C(=O)O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid?
The InChIKey is ABJNMXWTXNOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-9-6-7-12(10(8-9)14(17)18)19-15-16-11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid?
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid is sourced from PubChem (CID 61396339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).