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

C38H27ClN4O4S — CID 71598242

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

N-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71598242) has the molecular formula C38H27ClN4O4S and a molecular weight of 671.18 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 71598242
• Molecular Formula: C38H27ClN4O4S
• Molecular Weight: 671.18 g/mol
• Exact Mass: 670.14
• IUPAC Name: N-[(5Z)-5-[(4-chlorophenyl)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/c4ccc(Cl)cc4)SC3c3ccc(O)cc3)cc2)cc1
• InChI: InChI=1S/C38H27ClN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-
• InChIKey: RZSIKCJQUWMTDX-NVMPUMLXSA-N
• XLogP: 7.68
• 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	671.18
LogP ≤ 5	7.68
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-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71598242) is N-[(5Z)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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/c4ccc(Cl)cc4)SC3c3ccc(O)cc3)cc2)cc1.

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

The InChIKey is RZSIKCJQUWMTDX-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H27ClN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-.

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

N-[(5Z)-5-[(4-chlorophenyl)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 671.18 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(4-chlorophenyl)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 71598242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).