5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline

C14H17BrN2OS — CID 43305737

IUPAC5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1cnc(CSc2ccc(Br)cc2N)o1
InChIInChI=1S/C14H17BrN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyDFRXHHKLUVQXSO-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.61
Rot. Bonds3

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

5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (PubChem CID 43305737) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
PubChem CID43305737
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1cnc(CSc2ccc(Br)cc2N)o1
InChIInChI=1S/C14H17BrN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyDFRXHHKLUVQXSO-UHFFFAOYSA-N
XLogP4.61
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.61
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 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (CID 43305737) is 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is CC(C)(C)c1cnc(CSc2ccc(Br)cc2N)o1.
What is the InChIKey of 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The InChIKey is DFRXHHKLUVQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-14(2,3)12-7-17-13(18-12)8-19-11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3.
What are the key properties of 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline has a molecular weight of 341.27 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).