2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C13H18N2O4S — CID 67439191

IUPAC2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(C2CCC2)nc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-10-8(11(16)17)14-9(20-10)7-5-4-6-7/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLQEFDWQBUMPJIT-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.46
Rot. Bonds3

About 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 67439191) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID67439191
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(C2CCC2)nc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-10-8(11(16)17)14-9(20-10)7-5-4-6-7/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLQEFDWQBUMPJIT-UHFFFAOYSA-N
XLogP3.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 67439191) is 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(C2CCC2)nc1C(=O)O.
What is the InChIKey of 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LQEFDWQBUMPJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-10-8(11(16)17)14-9(20-10)7-5-4-6-7/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67439191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).