4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid

C15H10FNO3S — CID 107689778

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C15H10FNO3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8H2,(H,18,19)
InChIKeyLTDRAYMVPQZMJC-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.71
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid

4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid (PubChem CID 107689778) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
PubChem CID107689778
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C15H10FNO3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8H2,(H,18,19)
InChIKeyLTDRAYMVPQZMJC-UHFFFAOYSA-N
XLogP3.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
3-(1,3-benzothiazol-2-yl)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 9472025
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
3-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107689805
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid (CID 107689778) is 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid is O=C(O)c1ccc(OCc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid?
The InChIKey is LTDRAYMVPQZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-10-7-9(15(18)19)5-6-12(10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8H2,(H,18,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid?
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107689778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).