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

C18H15NO3S — CID 83967635

IUPAC4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESCc1nc(-c2ccccc2OCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C18H15NO3S/c1-12-19-16(11-23-12)15-4-2-3-5-17(15)22-10-13-6-8-14(9-7-13)18(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQHWCTRICFLZWPP-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.40
Rot. Bonds5

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

4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (PubChem CID 83967635) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
PubChem CID83967635
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
SMILESCc1nc(-c2ccccc2OCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C18H15NO3S/c1-12-19-16(11-23-12)15-4-2-3-5-17(15)22-10-13-6-8-14(9-7-13)18(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQHWCTRICFLZWPP-UHFFFAOYSA-N
XLogP4.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 28864574
N-(2-aminoethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetamide
CID 39163001
(4-methoxycarbonylphenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731714
ethyl 2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]acetate;hydrobromide
CID 56832420
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 735075
2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
2-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 61338431
[3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 3554885
4-[2-[[4-(4-chlorophenyl)-2-fluorophenyl]methoxy]phenyl]-2-methyl-1,3-thiazole
CID 70990069

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid (CID 83967635) is 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is Cc1nc(-c2ccccc2OCc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
The InChIKey is QHWCTRICFLZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12-19-16(11-23-12)15-4-2-3-5-17(15)22-10-13-6-8-14(9-7-13)18(20)21/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid?
4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 83967635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).