2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H23NO4S — CID 4980916

IUPAC2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(OCCc2nc(C)c(C(=O)O)s2)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO4S/c1-11-16(17(20)21)24-15(19-11)8-9-23-14-7-6-12(22-5)10-13(14)18(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,20,21)
InChIKeyXBESPAVHCZUXRN-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.08
Rot. Bonds6

About 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 4980916) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID4980916
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(OCCc2nc(C)c(C(=O)O)s2)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO4S/c1-11-16(17(20)21)24-15(19-11)8-9-23-14-7-6-12(22-5)10-13(14)18(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,20,21)
InChIKeyXBESPAVHCZUXRN-UHFFFAOYSA-N
XLogP4.08
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745548
2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159822
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4980903
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 4980916) is 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(OCCc2nc(C)c(C(=O)O)s2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XBESPAVHCZUXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-11-16(17(20)21)24-15(19-11)8-9-23-14-7-6-12(22-5)10-13(14)18(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,20,21).
What are the key properties of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4980916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).