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

C14H11BrN2OS2 — CID 79533714

IUPAC4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1coc(-c2cccs2)n1
InChIInChI=1S/C14H11BrN2OS2/c15-9-3-4-11(16)13(6-9)20-8-10-7-18-14(17-10)12-2-1-5-19-12/h1-7H,8,16H2
InChIKeyHGOQJYGBRGNGCA-UHFFFAOYSA-N
MW367.29 g/mol
LogP5.04
Rot. Bonds4

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

4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline (PubChem CID 79533714) has the molecular formula C14H11BrN2OS2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline
PubChem CID79533714
Molecular FormulaC14H11BrN2OS2
Molecular Weight367.29 g/mol
Exact Mass365.95
IUPAC Name4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1coc(-c2cccs2)n1
InChIInChI=1S/C14H11BrN2OS2/c15-9-3-4-11(16)13(6-9)20-8-10-7-18-14(17-10)12-2-1-5-19-12/h1-7H,8,16H2
InChIKeyHGOQJYGBRGNGCA-UHFFFAOYSA-N
XLogP5.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline (CID 79533714) is 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1coc(-c2cccs2)n1.
What is the InChIKey of 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The InChIKey is HGOQJYGBRGNGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS2/c15-9-3-4-11(16)13(6-9)20-8-10-7-18-14(17-10)12-2-1-5-19-12/h1-7H,8,16H2.
What are the key properties of 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline has a molecular weight of 367.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).