3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C10H9NO4S — CID 106920858

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1coc(SCc2ccoc2C(=O)O)n1
InChIInChI=1S/C10H9NO4S/c1-6-4-15-10(11-6)16-5-7-2-3-14-8(7)9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyQHJREYYMKJHWDR-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.57
Rot. Bonds4

About 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 106920858) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID106920858
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1coc(SCc2ccoc2C(=O)O)n1
InChIInChI=1S/C10H9NO4S/c1-6-4-15-10(11-6)16-5-7-2-3-14-8(7)9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyQHJREYYMKJHWDR-UHFFFAOYSA-N
XLogP2.57
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 106920858) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1coc(SCc2ccoc2C(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is QHJREYYMKJHWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-6-4-15-10(11-6)16-5-7-2-3-14-8(7)9(12)13/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106920858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).