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

C11H11BrN2OS — CID 106921643

IUPAC5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(Br)cc2N)oc1C
InChIInChI=1S/C11H11BrN2OS/c1-6-7(2)15-11(14-6)16-10-4-3-8(12)5-9(10)13/h3-5H,13H2,1-2H3
InChIKeyDJQQHXPKKUIXHN-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.79
Rot. Bonds2

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

5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline (PubChem CID 106921643) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
PubChem CID106921643
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(Br)cc2N)oc1C
InChIInChI=1S/C11H11BrN2OS/c1-6-7(2)15-11(14-6)16-10-4-3-8(12)5-9(10)13/h3-5H,13H2,1-2H3
InChIKeyDJQQHXPKKUIXHN-UHFFFAOYSA-N
XLogP3.79
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.79
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)sulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline (CID 106921643) is 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(Br)cc2N)oc1C.
What is the InChIKey of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
The InChIKey is DJQQHXPKKUIXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-6-7(2)15-11(14-6)16-10-4-3-8(12)5-9(10)13/h3-5H,13H2,1-2H3.
What are the key properties of 5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline has a molecular weight of 299.19 g/mol, XLogP of 3.79, 2 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)sulfanyl]aniline is sourced from PubChem (CID 106921643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).