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

C41H34N4O7S — CID 71597822

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

N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (PubChem CID 71597822) has the molecular formula C41H34N4O7S and a molecular weight of 726.81 g/mol. Its IUPAC name is N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 71597822
• Molecular Formula: C41H34N4O7S
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.21
• IUPAC Name: N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
• SMILES: COc1cc(/C=C2\SC(c3ccc(O)cc3)N(NC(=O)c3ccc(-n4c(-c5ccc(C)cc5)nc5ccccc5c4=O)cc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C41H34N4O7S/c1-24-9-11-26(12-10-24)37-42-32-8-6-5-7-31(32)39(48)44(37)29-17-13-27(14-18-29)38(47)43-45-40(49)35(53-41(45)28-15-19-30(46)20-16-28)23-25-21-33(50-2)36(52-4)34(22-25)51-3/h5-23,41,46H,1-4H3,(H,43,47)/b35-23-
• InChIKey: AYTRVVVWVIRJHP-NHYZDEDTSA-N
• XLogP: 7.05
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The IUPAC name of N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide (CID 71597822) is N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-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)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide?

The canonical SMILES for N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is COc1cc(/C=C2\SC(c3ccc(O)cc3)N(NC(=O)c3ccc(-n4c(-c5ccc(C)cc5)nc5ccccc5c4=O)cc3)C2=O)cc(OC)c1OC.

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

The InChIKey is AYTRVVVWVIRJHP-NHYZDEDTSA-N. The full InChI is InChI=1S/C41H34N4O7S/c1-24-9-11-26(12-10-24)37-42-32-8-6-5-7-31(32)39(48)44(37)29-17-13-27(14-18-29)38(47)43-45-40(49)35(53-41(45)28-15-19-30(46)20-16-28)23-25-21-33(50-2)36(52-4)34(22-25)51-3/h5-23,41,46H,1-4H3,(H,43,47)/b35-23-.

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

N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 726.81 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-2-(4-hydroxyphenyl)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 71597822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).