tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid

C20H27NO4S — CID 170970178

IUPACtert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCC(=O)OC(C)(C)C.CCc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C12H11NO2S.C8H16O2/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15;1-5-6-7(9)10-8(2,3)4/h3-7H,2H2,1H3,(H,14,15);5-6H2,1-4H3
InChIKeyFJXPBWMNCXMZKR-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid

tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 170970178) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID170970178
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Nametert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCC(=O)OC(C)(C)C.CCc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C12H11NO2S.C8H16O2/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15;1-5-6-7(9)10-8(2,3)4/h3-7H,2H2,1H3,(H,14,15);5-6H2,1-4H3
InChIKeyFJXPBWMNCXMZKR-UHFFFAOYSA-N
XLogP5.20
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid (CID 170970178) is tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid is CCCC(=O)OC(C)(C)C.CCc1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FJXPBWMNCXMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S.C8H16O2/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15;1-5-6-7(9)10-8(2,3)4/h3-7H,2H2,1H3,(H,14,15);5-6H2,1-4H3.
What are the key properties of tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid?
tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 377.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170970178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).