[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C26H16BrClN2O5S — CID 6172299

About [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6172299) has the molecular formula C26H16BrClN2O5S and a molecular weight of 583.85 g/mol. Its IUPAC name is [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 6172299
• Molecular Formula: C26H16BrClN2O5S
• Molecular Weight: 583.85 g/mol
• Exact Mass: 581.97
• IUPAC Name: [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)ccc3o2)ccc1OC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H16BrClN2O5S/c1-33-20-10-14(13-29-30-25(31)21-12-15-11-16(27)7-9-18(15)34-21)6-8-19(20)35-26(32)24-23(28)17-4-2-3-5-22(17)36-24/h2-13H,1H3,(H,30,31)/b29-13-
• InChIKey: JTUGGVLBIIMKPX-DBFSUHOCSA-N
• XLogP: 7.06
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	7.06
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6172299) is [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(/C=N\NC(=O)c2cc3cc(Br)ccc3o2)ccc1OC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is JTUGGVLBIIMKPX-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H16BrClN2O5S/c1-33-20-10-14(13-29-30-25(31)21-12-15-11-16(27)7-9-18(15)34-21)6-8-19(20)35-26(32)24-23(28)17-4-2-3-5-22(17)36-24/h2-13H,1H3,(H,30,31)/b29-13-.

What are the key properties of [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 583.85 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6172299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).