6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one

C14H9BrFNO2S — CID 23908562

IUPAC6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CSc1ccc(F)cc1
InChIInChI=1S/C14H9BrFNO2S/c15-9-1-6-12-13(7-9)19-14(18)17(12)8-20-11-4-2-10(16)3-5-11/h1-7H,8H2
InChIKeyJJURSXGFVAWBER-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.25
Rot. Bonds3

About 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one

6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one (PubChem CID 23908562) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
PubChem CID23908562
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Name6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CSc1ccc(F)cc1
InChIInChI=1S/C14H9BrFNO2S/c15-9-1-6-12-13(7-9)19-14(18)17(12)8-20-11-4-2-10(16)3-5-11/h1-7H,8H2
InChIKeyJJURSXGFVAWBER-UHFFFAOYSA-N
XLogP4.25
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
CID 644507
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 55681446
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
2-(6-fluoro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 11680081
1-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66070129
1-(4-bromo-2-fluorophenyl)-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 50796615
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 36698782
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one (CID 23908562) is 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CSc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The InChIKey is JJURSXGFVAWBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c15-9-1-6-12-13(7-9)19-14(18)17(12)8-20-11-4-2-10(16)3-5-11/h1-7H,8H2.
What are the key properties of 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one has a molecular weight of 354.20 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 23908562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).