2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid

C18H15NO4S — CID 39158618

IUPAC2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(OCc2cccc(-c3nc(C(=O)O)cs3)c2)cc1
InChIInChI=1S/C18H15NO4S/c1-22-14-5-7-15(8-6-14)23-10-12-3-2-4-13(9-12)17-19-16(11-24-17)18(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPKVFNBIGQDZLTB-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.10
Rot. Bonds6

About 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39158618) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39158618
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(OCc2cccc(-c3nc(C(=O)O)cs3)c2)cc1
InChIInChI=1S/C18H15NO4S/c1-22-14-5-7-15(8-6-14)23-10-12-3-2-4-13(9-12)17-19-16(11-24-17)18(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPKVFNBIGQDZLTB-UHFFFAOYSA-N
XLogP4.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
N-(3-methoxyphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 83285381
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066553
2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 52983591
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682580
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 42865737
(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
2-[4-methoxy-2-(2-phenylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 39158618) is 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(OCc2cccc(-c3nc(C(=O)O)cs3)c2)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PKVFNBIGQDZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-22-14-5-7-15(8-6-14)23-10-12-3-2-4-13(9-12)17-19-16(11-24-17)18(20)21/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39158618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).