3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid

C12H12N2O4S — CID 57264662

IUPAC3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
SMILESCNc1ccc2nc(C(CC(=O)O)C(=O)S)oc2c1
InChIInChI=1S/C12H12N2O4S/c1-13-6-2-3-8-9(4-6)18-11(14-8)7(12(17)19)5-10(15)16/h2-4,7,13H,5H2,1H3,(H,15,16)(H,17,19)
InChIKeyOKTYNLFWDANRIF-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.88
Rot. Bonds5

About 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid

3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid (PubChem CID 57264662) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
PubChem CID57264662
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
SMILESCNc1ccc2nc(C(CC(=O)O)C(=O)S)oc2c1
InChIInChI=1S/C12H12N2O4S/c1-13-6-2-3-8-9(4-6)18-11(14-8)7(12(17)19)5-10(15)16/h2-4,7,13H,5H2,1H3,(H,15,16)(H,17,19)
InChIKeyOKTYNLFWDANRIF-UHFFFAOYSA-N
XLogP1.88
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid (CID 57264662) is 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid is CNc1ccc2nc(C(CC(=O)O)C(=O)S)oc2c1.
What is the InChIKey of 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is OKTYNLFWDANRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-13-6-2-3-8-9(4-6)18-11(14-8)7(12(17)19)5-10(15)16/h2-4,7,13H,5H2,1H3,(H,15,16)(H,17,19).
What are the key properties of 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid?
3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 57264662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).