5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid

C11H11NO4S — CID 106920831

IUPAC5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCc1coc(SC(C)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C11H11NO4S/c1-6-5-15-11(12-6)17-7(2)8-3-4-9(16-8)10(13)14/h3-5,7H,1-2H3,(H,13,14)
InChIKeyQPLPDICUTYDYHT-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.13
Rot. Bonds4

About 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid

5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid (PubChem CID 106920831) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid
PubChem CID106920831
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCc1coc(SC(C)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C11H11NO4S/c1-6-5-15-11(12-6)17-7(2)8-3-4-9(16-8)10(13)14/h3-5,7H,1-2H3,(H,13,14)
InChIKeyQPLPDICUTYDYHT-UHFFFAOYSA-N
XLogP3.13
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid (CID 106920831) is 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid is Cc1coc(SC(C)c2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The InChIKey is QPLPDICUTYDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6-5-15-11(12-6)17-7(2)8-3-4-9(16-8)10(13)14/h3-5,7H,1-2H3,(H,13,14).
What are the key properties of 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106920831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).