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

C21H15N3O3S — CID 110341128

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

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 110341128) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 110341128
• Molecular Formula: C21H15N3O3S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.08
• IUPAC Name: [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccco1
• InChI: InChI=1S/C21H15N3O3S/c25-20(19-7-4-12-26-19)27-17-10-8-15(9-11-17)13-22-24-21-23-18(14-28-21)16-5-2-1-3-6-16/h1-14H,(H,23,24)/b22-13+
• InChIKey: NJKOZWRFIJDFMV-LPYMAVHISA-N
• XLogP: 5.07
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 110341128) is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

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

The canonical SMILES for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccco1.

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

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

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

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 110341128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).