3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline

C16H13BrN2OS — CID 82838568

IUPAC3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(-c3ccccc3)on2)c(Br)c1
InChIInChI=1S/C16H13BrN2OS/c17-14-8-12(18)6-7-16(14)21-10-13-9-15(20-19-13)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyZYUQRGYZYANVCR-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.98
Rot. Bonds4

About 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline

3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (PubChem CID 82838568) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
PubChem CID82838568
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(-c3ccccc3)on2)c(Br)c1
InChIInChI=1S/C16H13BrN2OS/c17-14-8-12(18)6-7-16(14)21-10-13-9-15(20-19-13)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyZYUQRGYZYANVCR-UHFFFAOYSA-N
XLogP4.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (CID 82838568) is 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is Nc1ccc(SCc2cc(-c3ccccc3)on2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The InChIKey is ZYUQRGYZYANVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-14-8-12(18)6-7-16(14)21-10-13-9-15(20-19-13)11-4-2-1-3-5-11/h1-9H,10,18H2.
What are the key properties of 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline has a molecular weight of 361.26 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82838568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).