2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

C32H27N3O6S2 — CID 135541092

About 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 135541092) has the molecular formula C32H27N3O6S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
• PubChem CID: 135541092
• Molecular Formula: C32H27N3O6S2
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.13
• IUPAC Name: 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(CC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)NC2=O)cc(-c2ccccc2)c1O
• InChI: InChI=1S/C32H27N3O6S2/c1-20-8-14-25(15-9-20)43(39,40)35-29(36)19-21-10-12-24(13-11-21)33-32-34-31(38)28(42-32)18-22-16-26(23-6-4-3-5-7-23)30(37)27(17-22)41-2/h3-18,37H,19H2,1-2H3,(H,35,36)(H,33,34,38)/b28-18+
• InChIKey: GYQCZPXCXKVQRH-MTDXEUNCSA-N
• XLogP: 5.32
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The IUPAC name of 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (CID 135541092) is 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

What is the SMILES notation for 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The canonical SMILES for 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is COc1cc(/C=C2/S/C(=N\c3ccc(CC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)NC2=O)cc(-c2ccccc2)c1O.

What is the InChIKey of 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The InChIKey is GYQCZPXCXKVQRH-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H27N3O6S2/c1-20-8-14-25(15-9-20)43(39,40)35-29(36)19-21-10-12-24(13-11-21)33-32-34-31(38)28(42-32)18-22-16-26(23-6-4-3-5-7-23)30(37)27(17-22)41-2/h3-18,37H,19H2,1-2H3,(H,35,36)(H,33,34,38)/b28-18+.

What are the key properties of 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 613.72 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 135541092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).