[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C26H19BrClN3O5S — CID 6043041

About [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6043041) has the molecular formula C26H19BrClN3O5S and a molecular weight of 600.88 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 6043041
• Molecular Formula: C26H19BrClN3O5S
• Molecular Weight: 600.88 g/mol
• Exact Mass: 598.99
• IUPAC Name: [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(/C=N\NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H19BrClN3O5S/c1-35-20-11-15(13-30-31-22(32)14-29-25(33)16-5-4-6-17(27)12-16)9-10-19(20)36-26(34)24-23(28)18-7-2-3-8-21(18)37-24/h2-13H,14H2,1H3,(H,29,33)(H,31,32)/b30-13-
• InChIKey: FATIBYCDAITHHO-YNFMAFFXSA-N
• XLogP: 5.43
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6043041) is [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(/C=N\NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is FATIBYCDAITHHO-YNFMAFFXSA-N. The full InChI is InChI=1S/C26H19BrClN3O5S/c1-35-20-11-15(13-30-31-22(32)14-29-25(33)16-5-4-6-17(27)12-16)9-10-19(20)36-26(34)24-23(28)18-7-2-3-8-21(18)37-24/h2-13H,14H2,1H3,(H,29,33)(H,31,32)/b30-13-.

What are the key properties of [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 600.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6043041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).