N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide

C38H27FN4O4S — CID 177456638

About N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide

N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 177456638) has the molecular formula C38H27FN4O4S and a molecular weight of 654.72 g/mol. Its IUPAC name is N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 177456638
• Molecular Formula: C38H27FN4O4S
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.17
• IUPAC Name: N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• SMILES: Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C\c4ccccc4O)SC3c3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C38H27FN4O4S/c1-23-10-12-24(13-11-23)34-40-31-8-4-3-7-30(31)36(46)42(34)29-20-16-25(17-21-29)35(45)41-43-37(47)33(22-27-6-2-5-9-32(27)44)48-38(43)26-14-18-28(39)19-15-26/h2-22,38,44H,1H3,(H,41,45)/b33-22+
• InChIKey: HFBXRQRXBCJPIJ-STKMKYKTSA-N
• XLogP: 7.17
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The IUPAC name of N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 177456638) is N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

What is the SMILES notation for N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The canonical SMILES for N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C\c4ccccc4O)SC3c3ccc(F)cc3)cc2)cc1.

What is the InChIKey of N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The InChIKey is HFBXRQRXBCJPIJ-STKMKYKTSA-N. The full InChI is InChI=1S/C38H27FN4O4S/c1-23-10-12-24(13-11-23)34-40-31-8-4-3-7-30(31)36(46)42(34)29-20-16-25(17-21-29)35(45)41-43-37(47)33(22-27-6-2-5-9-32(27)44)48-38(43)26-14-18-28(39)19-15-26/h2-22,38,44H,1H3,(H,41,45)/b33-22+.

What are the key properties of N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 654.72 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 177456638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).