4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid

C20H19NO3S — CID 83967623

IUPAC4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESCC(C)c1nc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)cs1
InChIInChI=1S/C20H19NO3S/c1-13(2)19-21-18(12-25-19)16-4-3-5-17(10-16)24-11-14-6-8-15(9-7-14)20(22)23/h3-10,12-13H,11H2,1-2H3,(H,22,23)
InChIKeyOMKVTWMHGBECJQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.21
Rot. Bonds6

About 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid

4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (PubChem CID 83967623) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
PubChem CID83967623
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESCC(C)c1nc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)cs1
InChIInChI=1S/C20H19NO3S/c1-13(2)19-21-18(12-25-19)16-4-3-5-17(10-16)24-11-14-6-8-15(9-7-14)20(22)23/h3-10,12-13H,11H2,1-2H3,(H,22,23)
InChIKeyOMKVTWMHGBECJQ-UHFFFAOYSA-N
XLogP5.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
CID 10309647
4-[(3-methylphenoxy)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 126187920
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299
3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967624
[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 4984676
4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127709
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[3-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 28864738
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (CID 83967623) is 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is CC(C)c1nc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)cs1.
What is the InChIKey of 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The InChIKey is OMKVTWMHGBECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13(2)19-21-18(12-25-19)16-4-3-5-17(10-16)24-11-14-6-8-15(9-7-14)20(22)23/h3-10,12-13H,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid has a molecular weight of 353.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 83967623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).