2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

C14H10ClFN2OS — CID 103049426

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCc3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C14H10ClFN2OS/c15-9-1-3-11(16)8(5-9)7-20-14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,17H2
InChIKeyWWFQEHWSTRTQOF-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.49
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 103049426) has the molecular formula C14H10ClFN2OS and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID103049426
Molecular FormulaC14H10ClFN2OS
Molecular Weight308.77 g/mol
Exact Mass308.02
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCc3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C14H10ClFN2OS/c15-9-1-3-11(16)8(5-9)7-20-14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,17H2
InChIKeyWWFQEHWSTRTQOF-UHFFFAOYSA-N
XLogP4.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine 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-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (CID 103049426) is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(SCc3cc(Cl)ccc3F)nc2c1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is WWFQEHWSTRTQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS/c15-9-1-3-11(16)8(5-9)7-20-14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,17H2.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 308.77 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 103049426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).