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

C39H30N4O5S — CID 71598343

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

N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71598343) has the molecular formula C39H30N4O5S and a molecular weight of 666.76 g/mol. Its IUPAC name is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 71598343
• Molecular Formula: C39H30N4O5S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.19
• IUPAC Name: N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• SMILES: COc1ccccc1/C=C1\SC(c2ccc(O)cc2)N(NC(=O)c2ccc(-n3c(-c4ccc(C)cc4)nc4ccccc4c3=O)cc2)C1=O
• InChI: InChI=1S/C39H30N4O5S/c1-24-11-13-25(14-12-24)35-40-32-9-5-4-8-31(32)37(46)42(35)29-19-15-26(16-20-29)36(45)41-43-38(47)34(23-28-7-3-6-10-33(28)48-2)49-39(43)27-17-21-30(44)22-18-27/h3-23,39,44H,1-2H3,(H,41,45)/b34-23-
• InChIKey: RTEPVMHZZHCCHX-XSVYLIDLSA-N
• XLogP: 7.04
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71598343) is N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

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

The canonical SMILES for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is COc1ccccc1/C=C1\SC(c2ccc(O)cc2)N(NC(=O)c2ccc(-n3c(-c4ccc(C)cc4)nc4ccccc4c3=O)cc2)C1=O.

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

The InChIKey is RTEPVMHZZHCCHX-XSVYLIDLSA-N. The full InChI is InChI=1S/C39H30N4O5S/c1-24-11-13-25(14-12-24)35-40-32-9-5-4-8-31(32)37(46)42(35)29-19-15-26(16-20-29)36(45)41-43-38(47)34(23-28-7-3-6-10-33(28)48-2)49-39(43)27-17-21-30(44)22-18-27/h3-23,39,44H,1-2H3,(H,41,45)/b34-23-.

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

N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 666.76 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-2-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 71598343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).