3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine

C13H19N3O4S — CID 173413342

IUPAC3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
SMILESCN.CN.O=C(O)CC(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C11H9NO4S.2CH5N/c13-9(14)5-6(11(15)17)10-12-7-3-1-2-4-8(7)16-10;2*1-2/h1-4,6H,5H2,(H,13,14)(H,15,17);2*2H2,1H3
InChIKeyFGSFTNQGUFHAGT-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.99
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine

3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine (PubChem CID 173413342) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
PubChem CID173413342
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
SMILESCN.CN.O=C(O)CC(C(=O)S)c1nc2ccccc2o1
InChIInChI=1S/C11H9NO4S.2CH5N/c13-9(14)5-6(11(15)17)10-12-7-3-1-2-4-8(7)16-10;2*1-2/h1-4,6H,5H2,(H,13,14)(H,15,17);2*2H2,1H3
InChIKeyFGSFTNQGUFHAGT-UHFFFAOYSA-N
XLogP0.99
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
CID 57264662
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 57009093
3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 57212759
3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
CID 57257595
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
2-[1-(1,3-benzoxazol-2-yl)-2-oxo-2-sulfanylethyl]-2-octadecylicosanoic acid
CID 88707070
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
2-(1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 55129005

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine (CID 173413342) is 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine is CN.CN.O=C(O)CC(C(=O)S)c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine?
The InChIKey is FGSFTNQGUFHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.2CH5N/c13-9(14)5-6(11(15)17)10-12-7-3-1-2-4-8(7)16-10;2*1-2/h1-4,6H,5H2,(H,13,14)(H,15,17);2*2H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine?
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine has a molecular weight of 313.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine is sourced from PubChem (CID 173413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).