2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

C13H16N2O3S — CID 116691682

IUPAC2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCCSCC(C)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3S/c1-3-19-7-8(2)14-13-15-10-5-4-9(12(16)17)6-11(10)18-13/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPIWPHKKUYUJIKW-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.08
Rot. Bonds6

About 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691682) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691682
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCCSCC(C)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3S/c1-3-19-7-8(2)14-13-15-10-5-4-9(12(16)17)6-11(10)18-13/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPIWPHKKUYUJIKW-UHFFFAOYSA-N
XLogP3.08
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116691682) is 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is CCSCC(C)Nc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is PIWPHKKUYUJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-19-7-8(2)14-13-15-10-5-4-9(12(16)17)6-11(10)18-13/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).