2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide

C26H18N2O4S — CID 168893620

About 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide

2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide (PubChem CID 168893620) has the molecular formula C26H18N2O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide.

Molecular Properties

• Compound Name: 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
• PubChem CID: 168893620
• Molecular Formula: C26H18N2O4S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
• SMILES: O=C(NNc1ccccc1)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
• InChI: InChI=1S/C26H18N2O4S/c29-21-12-10-16(14-20(21)26(31)28-27-17-6-2-1-3-7-17)22-13-11-18(32-22)15-24-25(30)19-8-4-5-9-23(19)33-24/h1-15,27,29H,(H,28,31)/b24-15-
• InChIKey: GBDDDFXSUWRHQJ-IWIPYMOSSA-N
• XLogP: 5.74
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide?

The IUPAC name of 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide (CID 168893620) is 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide.

What is the SMILES notation for 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide?

The canonical SMILES for 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide is O=C(NNc1ccccc1)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O.

What is the InChIKey of 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide?

The InChIKey is GBDDDFXSUWRHQJ-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H18N2O4S/c29-21-12-10-16(14-20(21)26(31)28-27-17-6-2-1-3-7-17)22-13-11-18(32-22)15-24-25(30)19-8-4-5-9-23(19)33-24/h1-15,27,29H,(H,28,31)/b24-15-.

What are the key properties of 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide?

2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide has a molecular weight of 454.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide is sourced from PubChem (CID 168893620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).