4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine

C13H11BrN2OS — CID 113425009

IUPAC4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine
SMILESNc1nc(/C=C/c2cc(Br)cc3c2OCC3)cs1
InChIInChI=1S/C13H11BrN2OS/c14-10-5-8(12-9(6-10)3-4-17-12)1-2-11-7-18-13(15)16-11/h1-2,5-7H,3-4H2,(H2,15,16)/b2-1+
InChIKeyVDXCLXBAVMRAJM-OWOJBTEDSA-N
MW323.22 g/mol
LogP3.59
Rot. Bonds2

About 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine

4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine (PubChem CID 113425009) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine
PubChem CID113425009
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine
SMILESNc1nc(/C=C/c2cc(Br)cc3c2OCC3)cs1
InChIInChI=1S/C13H11BrN2OS/c14-10-5-8(12-9(6-10)3-4-17-12)1-2-11-7-18-13(15)16-11/h1-2,5-7H,3-4H2,(H2,15,16)/b2-1+
InChIKeyVDXCLXBAVMRAJM-OWOJBTEDSA-N
XLogP3.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine (CID 113425009) is 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine is Nc1nc(/C=C/c2cc(Br)cc3c2OCC3)cs1.
What is the InChIKey of 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine?
The InChIKey is VDXCLXBAVMRAJM-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-10-5-8(12-9(6-10)3-4-17-12)1-2-11-7-18-13(15)16-11/h1-2,5-7H,3-4H2,(H2,15,16)/b2-1+.
What are the key properties of 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine?
4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine has a molecular weight of 323.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 113425009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).