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

C₁₃H₁₁BrN₂OS — CID 113425009

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 Name: 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine
• PubChem CID: 113425009
• Molecular Formula: C₁₃H₁₁BrN₂OS
• Molecular Weight: 323.22 g/mol
• Exact Mass: 321.98
• IUPAC Name: 4-[(E)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1,3-thiazol-2-amine
• SMILES: Nc1nc(/C=C/c2cc(Br)cc3c2OCC3)cs1
• InChI: 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+
• InChIKey: VDXCLXBAVMRAJM-OWOJBTEDSA-N
• XLogP: 3.59
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.22
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 113425009 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.