2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid

C12H12N2O4S — CID 66156619

IUPAC2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOCc1cc(CSc2cc(C(=O)O)ccn2)no1
InChIInChI=1S/C12H12N2O4S/c1-17-6-10-5-9(14-18-10)7-19-11-4-8(12(15)16)2-3-13-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyOQAIRUFLWYEMKC-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.21
Rot. Bonds6

About 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid

2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 66156619) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID66156619
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOCc1cc(CSc2cc(C(=O)O)ccn2)no1
InChIInChI=1S/C12H12N2O4S/c1-17-6-10-5-9(14-18-10)7-19-11-4-8(12(15)16)2-3-13-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyOQAIRUFLWYEMKC-UHFFFAOYSA-N
XLogP2.21
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid (CID 66156619) is 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid is COCc1cc(CSc2cc(C(=O)O)ccn2)no1.
What is the InChIKey of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is OQAIRUFLWYEMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-17-6-10-5-9(14-18-10)7-19-11-4-8(12(15)16)2-3-13-11/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid?
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 66156619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).