2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine

C11H7BrN2OS — CID 63797921

IUPAC2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3sccc3Br)nc2c1
InChIInChI=1S/C11H7BrN2OS/c12-7-3-4-16-10(7)11-14-8-5-6(13)1-2-9(8)15-11/h1-5H,13H2
InChIKeyRBNXHWSCNDTRGG-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.90
Rot. Bonds1

About 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine

2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine (PubChem CID 63797921) has the molecular formula C11H7BrN2OS and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine
PubChem CID63797921
Molecular FormulaC11H7BrN2OS
Molecular Weight295.16 g/mol
Exact Mass293.95
IUPAC Name2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3sccc3Br)nc2c1
InChIInChI=1S/C11H7BrN2OS/c12-7-3-4-16-10(7)11-14-8-5-6(13)1-2-9(8)15-11/h1-5H,13H2
InChIKeyRBNXHWSCNDTRGG-UHFFFAOYSA-N
XLogP3.90
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazol-5-amine
CID 114021263
2-(5-methyl-1,3-benzoxazol-2-yl)thiophen-3-amine
CID 60919181
2-(5-bromo-2-pyridinyl)-1,3-benzoxazol-5-amine
CID 55154764
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
CID 150669523
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine (CID 63797921) is 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3sccc3Br)nc2c1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine?
The InChIKey is RBNXHWSCNDTRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2OS/c12-7-3-4-16-10(7)11-14-8-5-6(13)1-2-9(8)15-11/h1-5H,13H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine?
2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine has a molecular weight of 295.16 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 63797921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).