2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole

C14H9ClFNOS — CID 851419

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(CSc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C14H9ClFNOS/c15-11-7-10(16)6-5-9(11)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2
InChIKeyBGQLLWAVBHMEBO-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.91
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 851419) has the molecular formula C14H9ClFNOS and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID851419
Molecular FormulaC14H9ClFNOS
Molecular Weight293.75 g/mol
Exact Mass293.01
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(CSc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C14H9ClFNOS/c15-11-7-10(16)6-5-9(11)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2
InChIKeyBGQLLWAVBHMEBO-UHFFFAOYSA-N
XLogP4.91
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole (CID 851419) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole is Fc1ccc(CSc2nc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is BGQLLWAVBHMEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNOS/c15-11-7-10(16)6-5-9(11)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 293.75 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).