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

C11H11NO4S — CID 106920790

IUPAC3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1coc(SCc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C11H11NO4S/c1-6-3-8(16-9(6)10(13)14)5-17-11-12-7(2)4-15-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBCGPFFNTODSDSZ-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.87
Rot. Bonds4

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

3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 106920790) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID106920790
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1coc(SCc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C11H11NO4S/c1-6-3-8(16-9(6)10(13)14)5-17-11-12-7(2)4-15-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBCGPFFNTODSDSZ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 106920790) is 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1coc(SCc2cc(C)c(C(=O)O)o2)n1.
What is the InChIKey of 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is BCGPFFNTODSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6-3-8(16-9(6)10(13)14)5-17-11-12-7(2)4-15-11/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).