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

C24H14Cl3N3O4S — CID 3696436

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

[3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3696436) has the molecular formula C24H14Cl3N3O4S and a molecular weight of 546.82 g/mol. Its IUPAC name is [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 3696436
• Molecular Formula: C24H14Cl3N3O4S
• Molecular Weight: 546.82 g/mol
• Exact Mass: 544.98
• IUPAC Name: [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: O=C(NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H14Cl3N3O4S/c25-17-9-8-14(11-18(17)26)29-22(31)23(32)30-28-12-13-4-3-5-15(10-13)34-24(33)21-20(27)16-6-1-2-7-19(16)35-21/h1-12H,(H,29,31)(H,30,32)
• InChIKey: HBKSUUZKGDOOMT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.82
LogP ≤ 5	6.17
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-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3696436) is [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

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

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

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

The InChIKey is HBKSUUZKGDOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N3O4S/c25-17-9-8-14(11-18(17)26)29-22(31)23(32)30-28-12-13-4-3-5-15(10-13)34-24(33)21-20(27)16-6-1-2-7-19(16)35-21/h1-12H,(H,29,31)(H,30,32).

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

[3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 546.82 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3696436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).