3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid

C11H14N2O4S — CID 107370020

IUPAC3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC1SCCN(C(=O)c2cc(C(=O)O)on2)C1C
InChIInChI=1S/C11H14N2O4S/c1-6-7(2)18-4-3-13(6)10(14)8-5-9(11(15)16)17-12-8/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKJSSXFIDLASLQE-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.34
Rot. Bonds2

About 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid

3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107370020) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107370020
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESCC1SCCN(C(=O)c2cc(C(=O)O)on2)C1C
InChIInChI=1S/C11H14N2O4S/c1-6-7(2)18-4-3-13(6)10(14)8-5-9(11(15)16)17-12-8/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKJSSXFIDLASLQE-UHFFFAOYSA-N
XLogP1.34
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid (CID 107370020) is 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid is CC1SCCN(C(=O)c2cc(C(=O)O)on2)C1C.
What is the InChIKey of 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is KJSSXFIDLASLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6-7(2)18-4-3-13(6)10(14)8-5-9(11(15)16)17-12-8/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107370020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).