2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C12H18N2O3S — CID 69474769

IUPAC2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-5-13-8(15)6-7-9(10(16)17)18-11(14-7)12(2,3)4/h5-6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyDOXPFMGXXVOHIO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.82
Rot. Bonds4

About 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69474769) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69474769
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-5-13-8(15)6-7-9(10(16)17)18-11(14-7)12(2,3)4/h5-6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyDOXPFMGXXVOHIO-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69474769) is 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CCNC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DOXPFMGXXVOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-5-13-8(15)6-7-9(10(16)17)18-11(14-7)12(2,3)4/h5-6H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69474769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).