[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C26H19BrClN3O4S — CID 3321222

About [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 3321222) has the molecular formula C26H19BrClN3O4S and a molecular weight of 584.88 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 3321222
• Molecular Formula: C26H19BrClN3O4S
• Molecular Weight: 584.88 g/mol
• Exact Mass: 583.00
• IUPAC Name: [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
• InChI: InChI=1S/C26H19BrClN3O4S/c1-15-6-8-16(9-7-15)26(34)35-20-11-10-18(27)12-17(20)13-30-31-22(32)14-29-25(33)24-23(28)19-4-2-3-5-21(19)36-24/h2-13H,14H2,1H3,(H,29,33)(H,31,32)
• InChIKey: GDEWDEFAHRZYMF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 3321222) is [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.

What is the InChIKey of [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The InChIKey is GDEWDEFAHRZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClN3O4S/c1-15-6-8-16(9-7-15)26(34)35-20-11-10-18(27)12-17(20)13-30-31-22(32)14-29-25(33)24-23(28)19-4-2-3-5-21(19)36-24/h2-13H,14H2,1H3,(H,29,33)(H,31,32).

What are the key properties of [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 584.88 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3321222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).