3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H13ClN2O4S — CID 5349799

About 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 5349799) has the molecular formula C21H13ClN2O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 5349799
• Molecular Formula: C21H13ClN2O4S
• Molecular Weight: 424.87 g/mol
• Exact Mass: 424.03
• IUPAC Name: 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)o2)c1
• InChI: InChI=1S/C21H13ClN2O4S/c22-18-15-6-1-2-7-17(15)29-19(18)20(25)24-23-11-14-8-9-16(28-14)12-4-3-5-13(10-12)21(26)27/h1-11H,(H,24,25)(H,26,27)/b23-11+
• InChIKey: TUFHHSAMSFIZLU-FOKLQQMPSA-N
• XLogP: 5.28
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 5349799) is 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)o2)c1.

What is the InChIKey of 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is TUFHHSAMSFIZLU-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H13ClN2O4S/c22-18-15-6-1-2-7-17(15)29-19(18)20(25)24-23-11-14-8-9-16(28-14)12-4-3-5-13(10-12)21(26)27/h1-11H,(H,24,25)(H,26,27)/b23-11+.

What are the key properties of 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 424.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5349799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).