2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid

C9H7NO3S — CID 118809335

IUPAC2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
SMILESCSc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C9H7NO3S/c1-14-9-10-6-4-2-3-5(8(11)12)7(6)13-9/h2-4H,1H3,(H,11,12)
InChIKeySDZVQBZOMALFEO-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.25
Rot. Bonds2

About 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid

2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid (PubChem CID 118809335) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
PubChem CID118809335
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
SMILESCSc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C9H7NO3S/c1-14-9-10-6-4-2-3-5(8(11)12)7(6)13-9/h2-4H,1H3,(H,11,12)
InChIKeySDZVQBZOMALFEO-UHFFFAOYSA-N
XLogP2.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid (CID 118809335) is 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid is CSc1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is SDZVQBZOMALFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-14-9-10-6-4-2-3-5(8(11)12)7(6)13-9/h2-4H,1H3,(H,11,12).
What are the key properties of 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid?
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 118809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).