N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide

C38H26Cl2N4O4S — CID 71598241

About N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide

N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71598241) has the molecular formula C38H26Cl2N4O4S and a molecular weight of 705.62 g/mol. Its IUPAC name is N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 71598241
• Molecular Formula: C38H26Cl2N4O4S
• Molecular Weight: 705.62 g/mol
• Exact Mass: 704.11
• IUPAC Name: N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-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/c4c(Cl)cccc4Cl)SC3c3ccc(O)cc3)cc2)cc1
• InChI: InChI=1S/C38H26Cl2N4O4S/c1-22-9-11-23(12-10-22)34-41-32-8-3-2-5-28(32)36(47)43(34)26-17-13-24(14-18-26)35(46)42-44-37(48)33(21-29-30(39)6-4-7-31(29)40)49-38(44)25-15-19-27(45)20-16-25/h2-21,38,45H,1H3,(H,42,46)/b33-21-
• InChIKey: FBAGIJUZYMELFQ-HWIUFGAZSA-N
• XLogP: 8.33
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.62
LogP ≤ 5	8.33
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-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The IUPAC name of N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71598241) is N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

What is the SMILES notation for N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The canonical SMILES for N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-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/c4c(Cl)cccc4Cl)SC3c3ccc(O)cc3)cc2)cc1.

What is the InChIKey of N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The InChIKey is FBAGIJUZYMELFQ-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H26Cl2N4O4S/c1-22-9-11-23(12-10-22)34-41-32-8-3-2-5-28(32)36(47)43(34)26-17-13-24(14-18-26)35(46)42-44-37(48)33(21-29-30(39)6-4-7-31(29)40)49-38(44)25-15-19-27(45)20-16-25/h2-21,38,45H,1H3,(H,42,46)/b33-21-.

What are the key properties of N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 705.62 g/mol, XLogP of 8.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 71598241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).