2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C26H20BrNO5S2 — CID 19197644

About 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197644) has the molecular formula C26H20BrNO5S2 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197644
• Molecular Formula: C26H20BrNO5S2
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.00
• IUPAC Name: 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H20BrNO5S2/c1-32-20-13-17(12-19(27)23(20)33-15-16-8-4-2-5-9-16)14-21-24(29)28(26(34)35-21)22(25(30)31)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,30,31)/b21-14-
• InChIKey: ZNKNEDKLNFFAMQ-STZFKDTASA-N
• XLogP: 6.06
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197644) is 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is ZNKNEDKLNFFAMQ-STZFKDTASA-N. The full InChI is InChI=1S/C26H20BrNO5S2/c1-32-20-13-17(12-19(27)23(20)33-15-16-8-4-2-5-9-16)14-21-24(29)28(26(34)35-21)22(25(30)31)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,30,31)/b21-14-.

What are the key properties of 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 570.49 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).