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

C13H18N2O3S — CID 69474785

IUPAC2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)NC2CC2)c(C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)12-15-8(10(19-12)11(17)18)6-9(16)14-7-4-5-7/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKOPOYLWDMBFOJT-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.96
Rot. Bonds4

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

2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69474785) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69474785
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)NC2CC2)c(C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)12-15-8(10(19-12)11(17)18)6-9(16)14-7-4-5-7/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKOPOYLWDMBFOJT-UHFFFAOYSA-N
XLogP1.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.96
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-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69474785) is 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(=O)NC2CC2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KOPOYLWDMBFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)12-15-8(10(19-12)11(17)18)6-9(16)14-7-4-5-7/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.96, 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-(cyclopropylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).