2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid

C12H9F2NO3S — CID 19384322

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C12H9F2NO3S/c13-9(14)5-2-6-19-12-15-10-7(11(16)17)3-1-4-8(10)18-12/h1,3-5H,2,6H2,(H,16,17)
InChIKeySDMCYEISZLSSBY-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.79
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid

2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 19384322) has the molecular formula C12H9F2NO3S and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID19384322
Molecular FormulaC12H9F2NO3S
Molecular Weight285.27 g/mol
Exact Mass285.03
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C12H9F2NO3S/c13-9(14)5-2-6-19-12-15-10-7(11(16)17)3-1-4-8(10)18-12/h1,3-5H,2,6H2,(H,16,17)
InChIKeySDMCYEISZLSSBY-UHFFFAOYSA-N
XLogP3.79
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid (CID 19384322) is 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(SCCC=C(F)F)nc12.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is SDMCYEISZLSSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3S/c13-9(14)5-2-6-19-12-15-10-7(11(16)17)3-1-4-8(10)18-12/h1,3-5H,2,6H2,(H,16,17).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid?
2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 19384322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).