ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate

C20H27NO3S — CID 137146915

IUPACethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C20H27NO3S/c1-8-24-18(23)15-11-25-17(21-15)12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3
InChIKeyRJHHUCKVCQYDBK-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.29
Rot. Bonds3

About ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate

ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 137146915) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID137146915
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Nameethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C20H27NO3S/c1-8-24-18(23)15-11-25-17(21-15)12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3
InChIKeyRJHHUCKVCQYDBK-UHFFFAOYSA-N
XLogP5.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 83091333
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate (CID 137146915) is ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RJHHUCKVCQYDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-8-24-18(23)15-11-25-17(21-15)12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3.
What are the key properties of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137146915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).