ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H16BrN3O3S — CID 168623755

About ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623755) has the molecular formula C16H16BrN3O3S and a molecular weight of 410.29 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623755
• Molecular Formula: C16H16BrN3O3S
• Molecular Weight: 410.29 g/mol
• Exact Mass: 409.01
• IUPAC Name: ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(Br)c3c(c2)CCO3)n1
• InChI: InChI=1S/C16H16BrN3O3S/c1-2-22-14(21)7-12-9-24-16(19-12)20-18-8-10-5-11-3-4-23-15(11)13(17)6-10/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)
• InChIKey: KBXHLRSVALARKR-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.29
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623755) is ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Br)c3c(c2)CCO3)n1.

What is the InChIKey of ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is KBXHLRSVALARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3S/c1-2-22-14(21)7-12-9-24-16(19-12)20-18-8-10-5-11-3-4-23-15(11)13(17)6-10/h5-6,8-9H,2-4,7H2,1H3,(H,19,20).

What are the key properties of ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 410.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).