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

C12H13BrN2OS — CID 54882203

IUPAC5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2ccc(Br)cc2N)oc1C
InChIInChI=1S/C12H13BrN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(13)5-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyNERMYDXLCWGJGA-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.93
Rot. Bonds3

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

5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (PubChem CID 54882203) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
PubChem CID54882203
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2ccc(Br)cc2N)oc1C
InChIInChI=1S/C12H13BrN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(13)5-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyNERMYDXLCWGJGA-UHFFFAOYSA-N
XLogP3.93
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.93
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (CID 54882203) is 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is Cc1nc(CSc2ccc(Br)cc2N)oc1C.
What is the InChIKey of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The InChIKey is NERMYDXLCWGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(13)5-10(11)14/h3-5H,6,14H2,1-2H3.
What are the key properties of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline has a molecular weight of 313.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 54882203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).