2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

C13H14N2O4S — CID 119200876

IUPAC2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1csc(-c2ccoc2)n1)C(C)(C)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-13(2,12(17)18)15(3)11(16)9-7-20-10(14-9)8-4-5-19-6-8/h4-7H,1-3H3,(H,17,18)
InChIKeyNHKPCYUGVYLESL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.34
Rot. Bonds4

About 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200876) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200876
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1csc(-c2ccoc2)n1)C(C)(C)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-13(2,12(17)18)15(3)11(16)9-7-20-10(14-9)8-4-5-19-6-8/h4-7H,1-3H3,(H,17,18)
InChIKeyNHKPCYUGVYLESL-UHFFFAOYSA-N
XLogP2.34
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119200876) is 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)c1csc(-c2ccoc2)n1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NHKPCYUGVYLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-13(2,12(17)18)15(3)11(16)9-7-20-10(14-9)8-4-5-19-6-8/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).