3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H15N3O3S — CID 71747664

About 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 71747664) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 71747664
• Molecular Formula: C21H15N3O3S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.08
• IUPAC Name: 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)o2)c1
• InChI: InChI=1S/C21H15N3O3S/c25-20(26)16-8-4-7-15(11-16)19-10-9-17(27-19)12-22-24-21-23-18(13-28-21)14-5-2-1-3-6-14/h1-13H,(H,23,24)(H,25,26)/b22-12+
• InChIKey: MMQJENRFLWUKAY-WSDLNYQXSA-N
• XLogP: 5.21
• TPSA: 87.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	5.21
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 71747664) is 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(-c4ccccc4)cs3)o2)c1.

What is the InChIKey of 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is MMQJENRFLWUKAY-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-20(26)16-8-4-7-15(11-16)19-10-9-17(27-19)12-22-24-21-23-18(13-28-21)14-5-2-1-3-6-14/h1-13H,(H,23,24)(H,25,26)/b22-12+.

What are the key properties of 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 389.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 71747664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).