4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid

C11H14N2O3S — CID 80732447

IUPAC4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC2CC3CCC2O3)sc1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-5-9(10(14)15)17-11(12-5)13-7-4-6-2-3-8(7)16-6/h6-8H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyJZNFVJRTBLGCDT-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.88
Rot. Bonds3

About 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80732447) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80732447
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC2CC3CCC2O3)sc1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-5-9(10(14)15)17-11(12-5)13-7-4-6-2-3-8(7)16-6/h6-8H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyJZNFVJRTBLGCDT-UHFFFAOYSA-N
XLogP1.88
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid (CID 80732447) is 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid is Cc1nc(NC2CC3CCC2O3)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JZNFVJRTBLGCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-5-9(10(14)15)17-11(12-5)13-7-4-6-2-3-8(7)16-6/h6-8H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80732447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).