3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid

C17H13NO3S — CID 83967624

IUPAC3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(-c3cscn3)c2)c1
InChIInChI=1S/C17H13NO3S/c19-17(20)14-5-1-3-12(7-14)9-21-15-6-2-4-13(8-15)16-10-22-11-18-16/h1-8,10-11H,9H2,(H,19,20)
InChIKeyUFSDCFDEHPMHTK-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.09
Rot. Bonds5

About 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid

3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (PubChem CID 83967624) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
PubChem CID83967624
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(-c3cscn3)c2)c1
InChIInChI=1S/C17H13NO3S/c19-17(20)14-5-1-3-12(7-14)9-21-15-6-2-4-13(8-15)16-10-22-11-18-16/h1-8,10-11H,9H2,(H,19,20)
InChIKeyUFSDCFDEHPMHTK-UHFFFAOYSA-N
XLogP4.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189809
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967623
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (CID 83967624) is 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2cccc(-c3cscn3)c2)c1.
What is the InChIKey of 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The InChIKey is UFSDCFDEHPMHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-17(20)14-5-1-3-12(7-14)9-21-15-6-2-4-13(8-15)16-10-22-11-18-16/h1-8,10-11H,9H2,(H,19,20).
What are the key properties of 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 83967624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).