2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

C31H25N5O4S — CID 177374026

About 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (PubChem CID 177374026) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
• PubChem CID: 177374026
• Molecular Formula: C31H25N5O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.16
• IUPAC Name: 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
• SMILES: C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C31H25N5O4S/c1-20(34-35-29(39)25-12-6-8-14-27(25)37)21-15-17-22(18-16-21)32-28(38)19-41-31-33-26-13-7-5-11-24(26)30(40)36(31)23-9-3-2-4-10-23/h2-18,37H,19H2,1H3,(H,32,38)(H,35,39)/b34-20+
• InChIKey: NVIGZLWGTUOHDH-QXUDOOCXSA-N
• XLogP: 4.98
• TPSA: 125.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The IUPAC name of 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (CID 177374026) is 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.

What is the SMILES notation for 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The canonical SMILES for 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1.

What is the InChIKey of 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The InChIKey is NVIGZLWGTUOHDH-QXUDOOCXSA-N. The full InChI is InChI=1S/C31H25N5O4S/c1-20(34-35-29(39)25-12-6-8-14-27(25)37)21-15-17-22(18-16-21)32-28(38)19-41-31-33-26-13-7-5-11-24(26)30(40)36(31)23-9-3-2-4-10-23/h2-18,37H,19H2,1H3,(H,32,38)(H,35,39)/b34-20+.

What are the key properties of 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide has a molecular weight of 563.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 177374026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).