2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H9FN2O4S — CID 71920694

IUPAC2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1nc2cc(F)ccc2o1
InChIInChI=1S/C15H9FN2O4S/c16-9-5-6-12-11(7-9)17-14(22-12)8-18-15(19)10-3-1-2-4-13(10)23(18,20)21/h1-7H,8H2
InChIKeyTWXHYOQKSSGYDB-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.31
Rot. Bonds2

About 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 71920694) has the molecular formula C15H9FN2O4S and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID71920694
Molecular FormulaC15H9FN2O4S
Molecular Weight332.31 g/mol
Exact Mass332.03
IUPAC Name2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1nc2cc(F)ccc2o1
InChIInChI=1S/C15H9FN2O4S/c16-9-5-6-12-11(7-9)17-14(22-12)8-18-15(19)10-3-1-2-4-13(10)23(18,20)21/h1-7H,8H2
InChIKeyTWXHYOQKSSGYDB-UHFFFAOYSA-N
XLogP2.31
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 71920694) is 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1nc2cc(F)ccc2o1.
What is the InChIKey of 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is TWXHYOQKSSGYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4S/c16-9-5-6-12-11(7-9)17-14(22-12)8-18-15(19)10-3-1-2-4-13(10)23(18,20)21/h1-7H,8H2.
What are the key properties of 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 332.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 71920694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).