2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid

C15H11NO3S — CID 3845617

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-14(18)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,18)
InChIKeyUIUXINYILGLYBR-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.82
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid

2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 3845617) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID3845617
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-14(18)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,18)
InChIKeyUIUXINYILGLYBR-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid (CID 3845617) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is UIUXINYILGLYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-14(18)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 3845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).