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

C18H22NO4S- — CID 7745548

IUPAC2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
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)/p-1
InChIKeyXBESPAVHCZUXRN-UHFFFAOYSA-M
MW348.44 g/mol
LogP2.74
Rot. Bonds6

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

2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 7745548) has the molecular formula C18H22NO4S- and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID7745548
Molecular FormulaC18H22NO4S-
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
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)/p-1
InChIKeyXBESPAVHCZUXRN-UHFFFAOYSA-M
XLogP2.74
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916
2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156102
2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159822
2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159385
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156118
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745506
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 7745548) is 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate 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-carboxylate?
The InChIKey is XBESPAVHCZUXRN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-carboxylate is sourced from PubChem (CID 7745548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).