[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C24H15Cl2N3O4S — CID 4150520

About [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4150520) has the molecular formula C24H15Cl2N3O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 4150520
• Molecular Formula: C24H15Cl2N3O4S
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.02
• IUPAC Name: [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: O=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2N3O4S/c25-15-8-10-16(11-9-15)28-22(30)23(31)29-27-13-14-4-3-5-17(12-14)33-24(32)21-20(26)18-6-1-2-7-19(18)34-21/h1-13H,(H,28,30)(H,29,31)
• InChIKey: XQTBATUOPHBYNG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4150520) is [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is XQTBATUOPHBYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O4S/c25-15-8-10-16(11-9-15)28-22(30)23(31)29-27-13-14-4-3-5-17(12-14)33-24(32)21-20(26)18-6-1-2-7-19(18)34-21/h1-13H,(H,28,30)(H,29,31).

What are the key properties of [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 512.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4150520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).