2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid

C11H11NO4S — CID 116852454

IUPAC2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C11H11NO4S/c1-6(10(13)14)17-7-3-4-8-9(5-7)16-11(15)12(8)2/h3-6H,1-2H3,(H,13,14)
InChIKeyISVGRGHHPQPHON-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.70
Rot. Bonds3

About 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid

2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid (PubChem CID 116852454) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
PubChem CID116852454
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C11H11NO4S/c1-6(10(13)14)17-7-3-4-8-9(5-7)16-11(15)12(8)2/h3-6H,1-2H3,(H,13,14)
InChIKeyISVGRGHHPQPHON-UHFFFAOYSA-N
XLogP1.70
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid (CID 116852454) is 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid is CC(Sc1ccc2c(c1)oc(=O)n2C)C(=O)O.
What is the InChIKey of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid?
The InChIKey is ISVGRGHHPQPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6(10(13)14)17-7-3-4-8-9(5-7)16-11(15)12(8)2/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid?
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 116852454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).