4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol

C21H15F2NOS — CID 15452320

IUPAC4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(S)cc3)cc2)CO1
InChIInChI=1S/C21H15F2NOS/c22-17-2-1-3-18(23)20(17)21-24-19(12-25-21)15-6-4-13(5-7-15)14-8-10-16(26)11-9-14/h1-11,19,26H,12H2
InChIKeyDYLKIDTVWHOURU-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.44
Rot. Bonds3

About 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol

4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol (PubChem CID 15452320) has the molecular formula C21H15F2NOS and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol.

Molecular Properties

Compound Name4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol
PubChem CID15452320
Molecular FormulaC21H15F2NOS
Molecular Weight367.42 g/mol
Exact Mass367.08
IUPAC Name4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(S)cc3)cc2)CO1
InChIInChI=1S/C21H15F2NOS/c22-17-2-1-3-18(23)20(17)21-24-19(12-25-21)15-6-4-13(5-7-15)14-8-10-16(26)11-9-14/h1-11,19,26H,12H2
InChIKeyDYLKIDTVWHOURU-UHFFFAOYSA-N
XLogP5.44
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol?
The IUPAC name of 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol (CID 15452320) is 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol.
What is the SMILES notation for 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol?
The canonical SMILES for 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(S)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol?
The InChIKey is DYLKIDTVWHOURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NOS/c22-17-2-1-3-18(23)20(17)21-24-19(12-25-21)15-6-4-13(5-7-15)14-8-10-16(26)11-9-14/h1-11,19,26H,12H2.
What are the key properties of 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol?
4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol has a molecular weight of 367.42 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol is sourced from PubChem (CID 15452320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).